1-chloro-3-methylsulfonyl-2-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;3-chloro-5-methylsulfonyl-2-propan-2-ylpyridine;1,3-dichloro-5-methylsulfonyl-2-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;methyl-methylidene-(5-methyl-4-propan-2-ylpyrimidin-2-yl)-oxo-λ6-sulfane;2-methyl-4-methylsulfonyl-1-propan-2-ylbenzene;4-methyl-2-methylsulfonyl-1-propan-2-ylbenzene;2-methyl-6-methylsulfonyl-3-propan-2-ylpyridine;3-methyl-5-methylsulfonyl-2-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;5-methylsulfonyl-2-propan-2-ylpyridine;2-methylsulfonyl-5-propan-2-ylpyrimidine;4-methylsulfonyl-1-propan-2-yl-2-(trifluoromethyl)benzene

C168H236Cl5F4N11O33S17 — CID 159485351

IUPAC1-chloro-3-methylsulfonyl-2-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;3-chloro-5-methylsulfonyl-2-propan-2-ylpyridine;1,3-dichloro-5-methylsulfonyl-2-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;methyl-methylidene-(5-methyl-4-propan-2-ylpyrimidin-2-yl)-oxo-λ6-sulfane;2-methyl-4-methylsulfonyl-1-propan-2-ylbenzene;4-methyl-2-methylsulfonyl-1-propan-2-ylbenzene;2-methyl-6-methylsulfonyl-3-propan-2-ylpyridine;3-methyl-5-methylsulfonyl-2-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;5-methylsulfonyl-2-propan-2-ylpyridine;2-methylsulfonyl-5-propan-2-ylpyrimidine;4-methylsulfonyl-1-propan-2-yl-2-(trifluoromethyl)benzene
SMILESC=S(C)(=O)c1ncc(C)c(C(C)C)n1.CC(C)c1c(Cl)cc(S(C)(=O)=O)cc1Cl.CC(C)c1c(Cl)cccc1S(C)(=O)=O.CC(C)c1ccc(S(C)(=O)=O)cc1.CC(C)c1ccc(S(C)(=O)=O)cc1C(F)(F)F.CC(C)c1ccc(S(C)(=O)=O)cc1Cl.CC(C)c1ccc(S(C)(=O)=O)cc1F.CC(C)c1ccc(S(C)(=O)=O)cn1.CC(C)c1ccccc1S(C)(=O)=O.CC(C)c1cnc(S(C)(=O)=O)nc1.CC(C)c1ncc(S(C)(=O)=O)cc1Cl.Cc1cc(S(C)(=O)=O)ccc1C(C)C.Cc1cc(S(C)(=O)=O)cnc1C(C)C.Cc1cc(S(C)(=O)=O)ncc1C(C)C.Cc1ccc(C(C)C)c(S(C)(=O)=O)c1.Cc1nc(S(C)(=O)=O)ccc1C(C)C.Cc1nc(S(C)(=O)=O)ncc1C(C)C
InChIInChI=1S/C11H13F3O2S.2C11H16O2S.C10H12Cl2O2S.2C10H13ClO2S.C10H13FO2S.C10H16N2OS.3C10H15NO2S.2C10H14O2S.C9H12ClNO2S.C9H14N2O2S.C9H13NO2S.C8H12N2O2S/c1-7(2)9-5-4-8(17(3,15)16)6-10(9)11(12,13)14;1-8(2)11-6-5-10(7-9(11)3)14(4,12)13;1-8(2)10-6-5-9(3)7-11(10)14(4,12)13;1-6(2)10-8(11)4-7(5-9(10)12)15(3,13)14;1-7(2)9-5-4-8(6-10(9)11)14(3,12)13;1-7(2)10-8(11)5-4-6-9(10)14(3,12)13;1-7(2)9-5-4-8(6-10(9)11)14(3,12)13;1-7(2)9-8(3)6-11-10(12-9)14(4,5)13;1-7(2)9-6-11-10(5-8(9)3)14(4,12)13;1-7(2)10-8(3)5-9(6-11-10)14(4,12)13;1-7(2)9-5-6-10(11-8(9)3)14(4,12)13;1-8(2)9-4-6-10(7-5-9)13(3,11)12;1-8(2)9-6-4-5-7-10(9)13(3,11)12;1-6(2)9-8(10)4-7(5-11-9)14(3,12)13;1-6(2)8-5-10-9(11-7(8)3)14(4,12)13;1-7(2)9-5-4-8(6-10-9)13(3,11)12;1-6(2)7-4-9-8(10-5-7)13(3,11)12/h4-7H,1-3H3;2*5-8H,1-4H3;4-6H,1-3H3;3*4-7H,1-3H3;6-7H,4H2,1-3,5H3;3*5-7H,1-4H3;2*4-8H,1-3H3;4-6H,1-3H3;5-6H,1-4H3;4-7H,1-3H3;4-6H,1-3H3
InChIKeyLXMWWEWOXMLPQH-UHFFFAOYSA-N
MW3736.18 g/mol
LogP37.86
Rot. Bonds34

About 1-chloro-3-methylsulfonyl-2-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;3-chloro-5-methylsulfonyl-2-propan-2-ylpyridine;1,3-dichloro-5-methylsulfonyl-2-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;methyl-methylidene-(5-methyl-4-propan-2-ylpyrimidin-2-yl)-oxo-λ6-sulfane;2-methyl-4-methylsulfonyl-1-propan-2-ylbenzene;4-methyl-2-methylsulfonyl-1-propan-2-ylbenzene;2-methyl-6-methylsulfonyl-3-propan-2-ylpyridine;3-methyl-5-methylsulfonyl-2-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;5-methylsulfonyl-2-propan-2-ylpyridine;2-methylsulfonyl-5-propan-2-ylpyrimidine;4-methylsulfonyl-1-propan-2-yl-2-(trifluoromethyl)benzene

1-chloro-3-methylsulfonyl-2-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;3-chloro-5-methylsulfonyl-2-propan-2-ylpyridine;1,3-dichloro-5-methylsulfonyl-2-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;methyl-methylidene-(5-methyl-4-propan-2-ylpyrimidin-2-yl)-oxo-λ6-sulfane;2-methyl-4-methylsulfonyl-1-propan-2-ylbenzene;4-methyl-2-methylsulfonyl-1-propan-2-ylbenzene;2-methyl-6-methylsulfonyl-3-propan-2-ylpyridine;3-methyl-5-methylsulfonyl-2-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;5-methylsulfonyl-2-propan-2-ylpyridine;2-methylsulfonyl-5-propan-2-ylpyrimidine;4-methylsulfonyl-1-propan-2-yl-2-(trifluoromethyl)benzene (PubChem CID 159485351) has the molecular formula C168H236Cl5F4N11O33S17 and a molecular weight of 3736.18 g/mol. Its IUPAC name is 1-chloro-3-methylsulfonyl-2-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;3-chloro-5-methylsulfonyl-2-propan-2-ylpyridine;1,3-dichloro-5-methylsulfonyl-2-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;methyl-methylidene-(5-methyl-4-propan-2-ylpyrimidin-2-yl)-oxo-λ6-sulfane;2-methyl-4-methylsulfonyl-1-propan-2-ylbenzene;4-methyl-2-methylsulfonyl-1-propan-2-ylbenzene;2-methyl-6-methylsulfonyl-3-propan-2-ylpyridine;3-methyl-5-methylsulfonyl-2-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;5-methylsulfonyl-2-propan-2-ylpyridine;2-methylsulfonyl-5-propan-2-ylpyrimidine;4-methylsulfonyl-1-propan-2-yl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-3-methylsulfonyl-2-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;3-chloro-5-methylsulfonyl-2-propan-2-ylpyridine;1,3-dichloro-5-methylsulfonyl-2-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;methyl-methylidene-(5-methyl-4-propan-2-ylpyrimidin-2-yl)-oxo-λ6-sulfane;2-methyl-4-methylsulfonyl-1-propan-2-ylbenzene;4-methyl-2-methylsulfonyl-1-propan-2-ylbenzene;2-methyl-6-methylsulfonyl-3-propan-2-ylpyridine;3-methyl-5-methylsulfonyl-2-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;5-methylsulfonyl-2-propan-2-ylpyridine;2-methylsulfonyl-5-propan-2-ylpyrimidine;4-methylsulfonyl-1-propan-2-yl-2-(trifluoromethyl)benzene
PubChem CID159485351
Molecular FormulaC168H236Cl5F4N11O33S17
Molecular Weight3736.18 g/mol
Exact Mass3730.08
IUPAC Name1-chloro-3-methylsulfonyl-2-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;3-chloro-5-methylsulfonyl-2-propan-2-ylpyridine;1,3-dichloro-5-methylsulfonyl-2-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;methyl-methylidene-(5-methyl-4-propan-2-ylpyrimidin-2-yl)-oxo-λ6-sulfane;2-methyl-4-methylsulfonyl-1-propan-2-ylbenzene;4-methyl-2-methylsulfonyl-1-propan-2-ylbenzene;2-methyl-6-methylsulfonyl-3-propan-2-ylpyridine;3-methyl-5-methylsulfonyl-2-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;5-methylsulfonyl-2-propan-2-ylpyridine;2-methylsulfonyl-5-propan-2-ylpyrimidine;4-methylsulfonyl-1-propan-2-yl-2-(trifluoromethyl)benzene
SMILESC=S(C)(=O)c1ncc(C)c(C(C)C)n1.CC(C)c1c(Cl)cc(S(C)(=O)=O)cc1Cl.CC(C)c1c(Cl)cccc1S(C)(=O)=O.CC(C)c1ccc(S(C)(=O)=O)cc1.CC(C)c1ccc(S(C)(=O)=O)cc1C(F)(F)F.CC(C)c1ccc(S(C)(=O)=O)cc1Cl.CC(C)c1ccc(S(C)(=O)=O)cc1F.CC(C)c1ccc(S(C)(=O)=O)cn1.CC(C)c1ccccc1S(C)(=O)=O.CC(C)c1cnc(S(C)(=O)=O)nc1.CC(C)c1ncc(S(C)(=O)=O)cc1Cl.Cc1cc(S(C)(=O)=O)ccc1C(C)C.Cc1cc(S(C)(=O)=O)cnc1C(C)C.Cc1cc(S(C)(=O)=O)ncc1C(C)C.Cc1ccc(C(C)C)c(S(C)(=O)=O)c1.Cc1nc(S(C)(=O)=O)ccc1C(C)C.Cc1nc(S(C)(=O)=O)ncc1C(C)C
InChIInChI=1S/C11H13F3O2S.2C11H16O2S.C10H12Cl2O2S.2C10H13ClO2S.C10H13FO2S.C10H16N2OS.3C10H15NO2S.2C10H14O2S.C9H12ClNO2S.C9H14N2O2S.C9H13NO2S.C8H12N2O2S/c1-7(2)9-5-4-8(17(3,15)16)6-10(9)11(12,13)14;1-8(2)11-6-5-10(7-9(11)3)14(4,12)13;1-8(2)10-6-5-9(3)7-11(10)14(4,12)13;1-6(2)10-8(11)4-7(5-9(10)12)15(3,13)14;1-7(2)9-5-4-8(6-10(9)11)14(3,12)13;1-7(2)10-8(11)5-4-6-9(10)14(3,12)13;1-7(2)9-5-4-8(6-10(9)11)14(3,12)13;1-7(2)9-8(3)6-11-10(12-9)14(4,5)13;1-7(2)9-6-11-10(5-8(9)3)14(4,12)13;1-7(2)10-8(3)5-9(6-11-10)14(4,12)13;1-7(2)9-5-6-10(11-8(9)3)14(4,12)13;1-8(2)9-4-6-10(7-5-9)13(3,11)12;1-8(2)9-6-4-5-7-10(9)13(3,11)12;1-6(2)9-8(10)4-7(5-11-9)14(3,12)13;1-6(2)8-5-10-9(11-7(8)3)14(4,12)13;1-7(2)9-5-4-8(6-10-9)13(3,11)12;1-6(2)7-4-9-8(10-5-7)13(3,11)12/h4-7H,1-3H3;2*5-8H,1-4H3;4-6H,1-3H3;3*4-7H,1-3H3;6-7H,4H2,1-3,5H3;3*5-7H,1-4H3;2*4-8H,1-3H3;4-6H,1-3H3;5-6H,1-4H3;4-7H,1-3H3;4-6H,1-3H3
InChIKeyLXMWWEWOXMLPQH-UHFFFAOYSA-N
XLogP37.86
TPSA705.10 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds34
Heavy Atoms238
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003736.18
LogP ≤ 537.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-chloro-3-methylsulfonyl-2-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;3-chloro-5-methylsulfonyl-2-propan-2-ylpyridine;1,3-dichloro-5-methylsulfonyl-2-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;methyl-methylidene-(5-methyl-4-propan-2-ylpyrimidin-2-yl)-oxo-λ6-sulfane;2-methyl-4-methylsulfonyl-1-propan-2-ylbenzene;4-methyl-2-methylsulfonyl-1-propan-2-ylbenzene;2-methyl-6-methylsulfonyl-3-propan-2-ylpyridine;3-methyl-5-methylsulfonyl-2-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;5-methylsulfonyl-2-propan-2-ylpyridine;2-methylsulfonyl-5-propan-2-ylpyrimidine;4-methylsulfonyl-1-propan-2-yl-2-(trifluoromethyl)benzene with MolForge

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Launch Full Analysis

Related Compounds

1-Chloro-3-methylsulfanyl-2-propan-2-ylbenzene;4-chloro-2-methylsulfanyl-1-propan-2-ylbenzene;2-chloro-4-methylsulfinyl-1-propan-2-ylbenzene;3-chloro-5-methylsulfinyl-2-propan-2-ylpyridine;1,3-dichloro-5-methylsulfinyl-2-propan-2-ylbenzene;2-fluoro-4-methylsulfinyl-1-propan-2-ylbenzene;methane;methyl-methylidene-(5-methyl-4-propan-2-ylpyrimidin-2-yl)-lambda4-sulfane;2-methyl-4-methylsulfinyl-1-propan-2-ylbenzene;1-methyl-4-methylsulfinyl-2-propan-2-ylimidazole;2-methyl-6-methylsulfinyl-3-propan-2-ylpyridine;3-methyl-5-methylsulfinyl-2-propan-2-ylpyridine;4-methyl-2-methylsulfinyl-5-propan-2-ylpyridine;4-methyl-2-methylsulfinyl-5-propan-2-ylpyrimidine;1-methylsulfanyl-2-propan-2-ylbenzene;1-methylsulfinyl-4-propan-2-ylbenzene;5-methylsulfinyl-2-propan-2-ylpyridine;2-methylsulfinyl-5-propan-2-ylpyrimidine;4-methylsulfinyl-1-propan-2-yl-2-(trifluoromethyl)benzene
CID 159197212
1-Chloro-3-methylsulfanyl-2-propan-2-ylbenzene;2-chloro-4-methylsulfinyl-1-propan-2-ylbenzene;3-chloro-5-methylsulfinyl-2-propan-2-ylpyridine;1,3-dichloro-5-methylsulfinyl-2-propan-2-ylbenzene;2-fluoro-4-methylsulfinyl-1-propan-2-ylbenzene;methane;4-methyl-2-methylsulfanyl-1-propan-2-ylbenzene;2-methyl-4-methylsulfinyl-1-propan-2-ylbenzene;2-methyl-6-methylsulfinyl-3-propan-2-ylpyridine;3-methyl-5-methylsulfinyl-2-propan-2-ylpyridine;4-methyl-2-methylsulfinyl-5-propan-2-ylpyridine;1-methylsulfanyl-2-propan-2-ylbenzene;1-methylsulfinyl-4-propan-2-ylbenzene;5-methylsulfinyl-2-propan-2-ylpyridine;4-methylsulfinyl-1-propan-2-yl-2-(trifluoromethyl)benzene
CID 159418315
1-Chloro-3-methylsulfonyl-2-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;4-chloro-2-methylsulfonyl-1-propan-2-ylbenzene;3-chloro-5-methylsulfonyl-2-propan-2-ylpyridine;1,3-dichloro-5-methylsulfonyl-2-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;methane;methyl-methylidene-(5-methyl-4-propan-2-ylpyrimidin-2-yl)-oxo-lambda6-sulfane;2-methyl-4-methylsulfonyl-1-propan-2-ylbenzene;1-methyl-4-methylsulfonyl-2-propan-2-ylimidazole;2-methyl-6-methylsulfonyl-3-propan-2-ylpyridine;3-methyl-5-methylsulfonyl-2-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;5-methylsulfonyl-2-propan-2-ylpyridine;2-methylsulfonyl-5-propan-2-ylpyrimidine;4-methylsulfonyl-1-propan-2-yl-2-(trifluoromethyl)benzene
CID 161470578
1-[4-[(3-butylphenyl)methylsulfonyl]phenyl]-2,4-difluorobenzene;1-[3-[[4-(4-chloro-2-fluorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(5-chloropyrimidin-2-yl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N,N-dimethylmethanamine;1-[3-[[4-(3,5-dichloro-2-pyridinyl)phenyl]sulfonylmethyl]phenyl]-N-methylpropan-1-amine;N-[[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]methyl]-N-ethylethanamine
CID 158011499

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methylsulfonyl-2-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;3-chloro-5-methylsulfonyl-2-propan-2-ylpyridine;1,3-dichloro-5-methylsulfonyl-2-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;methyl-methylidene-(5-methyl-4-propan-2-ylpyrimidin-2-yl)-oxo-λ6-sulfane;2-methyl-4-methylsulfonyl-1-propan-2-ylbenzene;4-methyl-2-methylsulfonyl-1-propan-2-ylbenzene;2-methyl-6-methylsulfonyl-3-propan-2-ylpyridine;3-methyl-5-methylsulfonyl-2-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;5-methylsulfonyl-2-propan-2-ylpyridine;2-methylsulfonyl-5-propan-2-ylpyrimidine;4-methylsulfonyl-1-propan-2-yl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-3-methylsulfonyl-2-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;3-chloro-5-methylsulfonyl-2-propan-2-ylpyridine;1,3-dichloro-5-methylsulfonyl-2-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;methyl-methylidene-(5-methyl-4-propan-2-ylpyrimidin-2-yl)-oxo-λ6-sulfane;2-methyl-4-methylsulfonyl-1-propan-2-ylbenzene;4-methyl-2-methylsulfonyl-1-propan-2-ylbenzene;2-methyl-6-methylsulfonyl-3-propan-2-ylpyridine;3-methyl-5-methylsulfonyl-2-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;5-methylsulfonyl-2-propan-2-ylpyridine;2-methylsulfonyl-5-propan-2-ylpyrimidine;4-methylsulfonyl-1-propan-2-yl-2-(trifluoromethyl)benzene (CID 159485351) is 1-chloro-3-methylsulfonyl-2-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;3-chloro-5-methylsulfonyl-2-propan-2-ylpyridine;1,3-dichloro-5-methylsulfonyl-2-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;methyl-methylidene-(5-methyl-4-propan-2-ylpyrimidin-2-yl)-oxo-λ6-sulfane;2-methyl-4-methylsulfonyl-1-propan-2-ylbenzene;4-methyl-2-methylsulfonyl-1-propan-2-ylbenzene;2-methyl-6-methylsulfonyl-3-propan-2-ylpyridine;3-methyl-5-methylsulfonyl-2-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;5-methylsulfonyl-2-propan-2-ylpyridine;2-methylsulfonyl-5-propan-2-ylpyrimidine;4-methylsulfonyl-1-propan-2-yl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-3-methylsulfonyl-2-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;3-chloro-5-methylsulfonyl-2-propan-2-ylpyridine;1,3-dichloro-5-methylsulfonyl-2-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;methyl-methylidene-(5-methyl-4-propan-2-ylpyrimidin-2-yl)-oxo-λ6-sulfane;2-methyl-4-methylsulfonyl-1-propan-2-ylbenzene;4-methyl-2-methylsulfonyl-1-propan-2-ylbenzene;2-methyl-6-methylsulfonyl-3-propan-2-ylpyridine;3-methyl-5-methylsulfonyl-2-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;5-methylsulfonyl-2-propan-2-ylpyridine;2-methylsulfonyl-5-propan-2-ylpyrimidine;4-methylsulfonyl-1-propan-2-yl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-3-methylsulfonyl-2-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;3-chloro-5-methylsulfonyl-2-propan-2-ylpyridine;1,3-dichloro-5-methylsulfonyl-2-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;methyl-methylidene-(5-methyl-4-propan-2-ylpyrimidin-2-yl)-oxo-λ6-sulfane;2-methyl-4-methylsulfonyl-1-propan-2-ylbenzene;4-methyl-2-methylsulfonyl-1-propan-2-ylbenzene;2-methyl-6-methylsulfonyl-3-propan-2-ylpyridine;3-methyl-5-methylsulfonyl-2-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;5-methylsulfonyl-2-propan-2-ylpyridine;2-methylsulfonyl-5-propan-2-ylpyrimidine;4-methylsulfonyl-1-propan-2-yl-2-(trifluoromethyl)benzene is C=S(C)(=O)c1ncc(C)c(C(C)C)n1.CC(C)c1c(Cl)cc(S(C)(=O)=O)cc1Cl.CC(C)c1c(Cl)cccc1S(C)(=O)=O.CC(C)c1ccc(S(C)(=O)=O)cc1.CC(C)c1ccc(S(C)(=O)=O)cc1C(F)(F)F.CC(C)c1ccc(S(C)(=O)=O)cc1Cl.CC(C)c1ccc(S(C)(=O)=O)cc1F.CC(C)c1ccc(S(C)(=O)=O)cn1.CC(C)c1ccccc1S(C)(=O)=O.CC(C)c1cnc(S(C)(=O)=O)nc1.CC(C)c1ncc(S(C)(=O)=O)cc1Cl.Cc1cc(S(C)(=O)=O)ccc1C(C)C.Cc1cc(S(C)(=O)=O)cnc1C(C)C.Cc1cc(S(C)(=O)=O)ncc1C(C)C.Cc1ccc(C(C)C)c(S(C)(=O)=O)c1.Cc1nc(S(C)(=O)=O)ccc1C(C)C.Cc1nc(S(C)(=O)=O)ncc1C(C)C.
What is the InChIKey of 1-chloro-3-methylsulfonyl-2-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;3-chloro-5-methylsulfonyl-2-propan-2-ylpyridine;1,3-dichloro-5-methylsulfonyl-2-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;methyl-methylidene-(5-methyl-4-propan-2-ylpyrimidin-2-yl)-oxo-λ6-sulfane;2-methyl-4-methylsulfonyl-1-propan-2-ylbenzene;4-methyl-2-methylsulfonyl-1-propan-2-ylbenzene;2-methyl-6-methylsulfonyl-3-propan-2-ylpyridine;3-methyl-5-methylsulfonyl-2-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;5-methylsulfonyl-2-propan-2-ylpyridine;2-methylsulfonyl-5-propan-2-ylpyrimidine;4-methylsulfonyl-1-propan-2-yl-2-(trifluoromethyl)benzene?
The InChIKey is LXMWWEWOXMLPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O2S.2C11H16O2S.C10H12Cl2O2S.2C10H13ClO2S.C10H13FO2S.C10H16N2OS.3C10H15NO2S.2C10H14O2S.C9H12ClNO2S.C9H14N2O2S.C9H13NO2S.C8H12N2O2S/c1-7(2)9-5-4-8(17(3,15)16)6-10(9)11(12,13)14;1-8(2)11-6-5-10(7-9(11)3)14(4,12)13;1-8(2)10-6-5-9(3)7-11(10)14(4,12)13;1-6(2)10-8(11)4-7(5-9(10)12)15(3,13)14;1-7(2)9-5-4-8(6-10(9)11)14(3,12)13;1-7(2)10-8(11)5-4-6-9(10)14(3,12)13;1-7(2)9-5-4-8(6-10(9)11)14(3,12)13;1-7(2)9-8(3)6-11-10(12-9)14(4,5)13;1-7(2)9-6-11-10(5-8(9)3)14(4,12)13;1-7(2)10-8(3)5-9(6-11-10)14(4,12)13;1-7(2)9-5-6-10(11-8(9)3)14(4,12)13;1-8(2)9-4-6-10(7-5-9)13(3,11)12;1-8(2)9-6-4-5-7-10(9)13(3,11)12;1-6(2)9-8(10)4-7(5-11-9)14(3,12)13;1-6(2)8-5-10-9(11-7(8)3)14(4,12)13;1-7(2)9-5-4-8(6-10-9)13(3,11)12;1-6(2)7-4-9-8(10-5-7)13(3,11)12/h4-7H,1-3H3;2*5-8H,1-4H3;4-6H,1-3H3;3*4-7H,1-3H3;6-7H,4H2,1-3,5H3;3*5-7H,1-4H3;2*4-8H,1-3H3;4-6H,1-3H3;5-6H,1-4H3;4-7H,1-3H3;4-6H,1-3H3.
What are the key properties of 1-chloro-3-methylsulfonyl-2-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;3-chloro-5-methylsulfonyl-2-propan-2-ylpyridine;1,3-dichloro-5-methylsulfonyl-2-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;methyl-methylidene-(5-methyl-4-propan-2-ylpyrimidin-2-yl)-oxo-λ6-sulfane;2-methyl-4-methylsulfonyl-1-propan-2-ylbenzene;4-methyl-2-methylsulfonyl-1-propan-2-ylbenzene;2-methyl-6-methylsulfonyl-3-propan-2-ylpyridine;3-methyl-5-methylsulfonyl-2-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;5-methylsulfonyl-2-propan-2-ylpyridine;2-methylsulfonyl-5-propan-2-ylpyrimidine;4-methylsulfonyl-1-propan-2-yl-2-(trifluoromethyl)benzene?
1-chloro-3-methylsulfonyl-2-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;3-chloro-5-methylsulfonyl-2-propan-2-ylpyridine;1,3-dichloro-5-methylsulfonyl-2-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;methyl-methylidene-(5-methyl-4-propan-2-ylpyrimidin-2-yl)-oxo-λ6-sulfane;2-methyl-4-methylsulfonyl-1-propan-2-ylbenzene;4-methyl-2-methylsulfonyl-1-propan-2-ylbenzene;2-methyl-6-methylsulfonyl-3-propan-2-ylpyridine;3-methyl-5-methylsulfonyl-2-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;5-methylsulfonyl-2-propan-2-ylpyridine;2-methylsulfonyl-5-propan-2-ylpyrimidine;4-methylsulfonyl-1-propan-2-yl-2-(trifluoromethyl)benzene has a molecular weight of 3736.18 g/mol, XLogP of 37.86, 34 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methylsulfonyl-2-propan-2-ylbenzene;2-chloro-4-methylsulfonyl-1-propan-2-ylbenzene;3-chloro-5-methylsulfonyl-2-propan-2-ylpyridine;1,3-dichloro-5-methylsulfonyl-2-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;methyl-methylidene-(5-methyl-4-propan-2-ylpyrimidin-2-yl)-oxo-λ6-sulfane;2-methyl-4-methylsulfonyl-1-propan-2-ylbenzene;4-methyl-2-methylsulfonyl-1-propan-2-ylbenzene;2-methyl-6-methylsulfonyl-3-propan-2-ylpyridine;3-methyl-5-methylsulfonyl-2-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyridine;4-methyl-2-methylsulfonyl-5-propan-2-ylpyrimidine;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;5-methylsulfonyl-2-propan-2-ylpyridine;2-methylsulfonyl-5-propan-2-ylpyrimidine;4-methylsulfonyl-1-propan-2-yl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 159485351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).