bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-3-methyl-5-propan-2-ylbenzene;methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylbenzamide;4-propan-2-ylbenzenesulfinamide;5-propan-2-ylisoquinoline;N-(2-propan-2-ylphenyl)formamide;sulfur monoxide

C251H358Cl3F8N5O9S3 — CID 159844029

IUPACbis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-3-methyl-5-propan-2-ylbenzene;methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylbenzamide;4-propan-2-ylbenzenesulfinamide;5-propan-2-ylisoquinoline;N-(2-propan-2-ylphenyl)formamide;sulfur monoxide
SMILESC.C.C.C.C.C.C.C.CC(C)c1ccc(C(N)=O)cc1.CC(C)c1ccc(S(C)(=O)=O)cc1.CC(C)c1ccc(S(N)=O)cc1.CC(C)c1cccc2cnccc12.CC(C)c1ccccc1N.CC(C)c1ccccc1NC=O.COc1ccc(C(C)C)cc1C.COc1ccc(C(C)C)cc1C.COc1ccc(C(C)C)cc1C.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1cc(Cl)cc(C(C)C)c1.Cc1cc(F)c(F)cc1C(C)C.Cc1cc(F)cc(C(C)C)c1.Cc1cc(F)cc(F)c1C(C)C.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.O=S
InChIInChI=1S/C12H13N.3C11H16O.3C10H13Cl.2C10H12F2.4C10H13F.2C10H13NO.C10H14O2S.6C10H14.C9H13NOS.C9H13N.8CH4.OS/c1-9(2)11-5-3-4-10-8-13-7-6-12(10)11;3*1-8(2)10-5-6-11(12-4)9(3)7-10;1-7(2)9-4-8(3)5-10(11)6-9;2*1-7(2)9-4-5-10(11)8(3)6-9;1-6(2)8-5-10(12)9(11)4-7(8)3;1-6(2)10-7(3)4-8(11)5-9(10)12;1-7(2)9-4-8(3)5-10(11)6-9;3*1-7(2)9-4-5-10(11)8(3)6-9;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-5-3-4-6-10(9)11-7-12;1-8(2)9-4-6-10(7-5-9)13(3,11)12;1-8(2)10-6-4-9(3)5-7-10;4*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-7(2)8-3-5-9(6-4-8)12(10)11;1-7(2)8-5-3-4-6-9(8)10;;;;;;;;;1-2/h3-9H,1-2H3;3*5-8H,1-4H3;3*4-7H,1-3H3;2*4-6H,1-3H3;4*4-7H,1-3H3;3-7H,1-2H3,(H2,11,12);3-8H,1-2H3,(H,11,12);4-8H,1-3H3;6*4-8H,1-3H3;3-7H,10H2,1-2H3;3-7H,10H2,1-2H3;8*1H4;
InChIKeyNPBGCHUDICJXPE-UHFFFAOYSA-N
MW3944.19 g/mol
LogP78.03
Rot. Bonds32

About bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-3-methyl-5-propan-2-ylbenzene;methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylbenzamide;4-propan-2-ylbenzenesulfinamide;5-propan-2-ylisoquinoline;N-(2-propan-2-ylphenyl)formamide;sulfur monoxide

bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-3-methyl-5-propan-2-ylbenzene;methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylbenzamide;4-propan-2-ylbenzenesulfinamide;5-propan-2-ylisoquinoline;N-(2-propan-2-ylphenyl)formamide;sulfur monoxide (PubChem CID 159844029) has the molecular formula C251H358Cl3F8N5O9S3 and a molecular weight of 3944.19 g/mol. Its IUPAC name is bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-3-methyl-5-propan-2-ylbenzene;methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylbenzamide;4-propan-2-ylbenzenesulfinamide;5-propan-2-ylisoquinoline;N-(2-propan-2-ylphenyl)formamide;sulfur monoxide.

Molecular Properties

Compound Namebis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-3-methyl-5-propan-2-ylbenzene;methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylbenzamide;4-propan-2-ylbenzenesulfinamide;5-propan-2-ylisoquinoline;N-(2-propan-2-ylphenyl)formamide;sulfur monoxide
PubChem CID159844029
Molecular FormulaC251H358Cl3F8N5O9S3
Molecular Weight3944.19 g/mol
Exact Mass3939.58
IUPAC Namebis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-3-methyl-5-propan-2-ylbenzene;methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylbenzamide;4-propan-2-ylbenzenesulfinamide;5-propan-2-ylisoquinoline;N-(2-propan-2-ylphenyl)formamide;sulfur monoxide
SMILESC.C.C.C.C.C.C.C.CC(C)c1ccc(C(N)=O)cc1.CC(C)c1ccc(S(C)(=O)=O)cc1.CC(C)c1ccc(S(N)=O)cc1.CC(C)c1cccc2cnccc12.CC(C)c1ccccc1N.CC(C)c1ccccc1NC=O.COc1ccc(C(C)C)cc1C.COc1ccc(C(C)C)cc1C.COc1ccc(C(C)C)cc1C.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1cc(Cl)cc(C(C)C)c1.Cc1cc(F)c(F)cc1C(C)C.Cc1cc(F)cc(C(C)C)c1.Cc1cc(F)cc(F)c1C(C)C.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.O=S
InChIInChI=1S/C12H13N.3C11H16O.3C10H13Cl.2C10H12F2.4C10H13F.2C10H13NO.C10H14O2S.6C10H14.C9H13NOS.C9H13N.8CH4.OS/c1-9(2)11-5-3-4-10-8-13-7-6-12(10)11;3*1-8(2)10-5-6-11(12-4)9(3)7-10;1-7(2)9-4-8(3)5-10(11)6-9;2*1-7(2)9-4-5-10(11)8(3)6-9;1-6(2)8-5-10(12)9(11)4-7(8)3;1-6(2)10-7(3)4-8(11)5-9(10)12;1-7(2)9-4-8(3)5-10(11)6-9;3*1-7(2)9-4-5-10(11)8(3)6-9;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-5-3-4-6-10(9)11-7-12;1-8(2)9-4-6-10(7-5-9)13(3,11)12;1-8(2)10-6-4-9(3)5-7-10;4*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-7(2)8-3-5-9(6-4-8)12(10)11;1-7(2)8-5-3-4-6-9(8)10;;;;;;;;;1-2/h3-9H,1-2H3;3*5-8H,1-4H3;3*4-7H,1-3H3;2*4-6H,1-3H3;4*4-7H,1-3H3;3-7H,1-2H3,(H2,11,12);3-8H,1-2H3,(H,11,12);4-8H,1-3H3;6*4-8H,1-3H3;3-7H,10H2,1-2H3;3-7H,10H2,1-2H3;8*1H4;
InChIKeyNPBGCHUDICJXPE-UHFFFAOYSA-N
XLogP78.03
TPSA233.09 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms279
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003944.19
LogP ≤ 578.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-3-methyl-5-propan-2-ylbenzene;methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylbenzamide;4-propan-2-ylbenzenesulfinamide;5-propan-2-ylisoquinoline;N-(2-propan-2-ylphenyl)formamide;sulfur monoxide with MolForge

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Related Compounds

[4-(Aminomethyl)-3-methylphenyl]methanamine;1-chloro-2-fluoro-4-methylbenzene;2-chloro-5-methylaniline;4-chloro-2-methylbenzamide;5-chloro-2-methylbenzamide;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;5-chloro-2-methylbenzenesulfonamide;(5-chloro-2-methylphenyl)methanamine;1-ethyl-4-methylbenzene;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-4-methylbenzene;(4-methoxy-2-methylphenyl)methanamine;(5-methoxy-2-methylphenyl)methanamine;2-methoxy-5-methylpyridine;(2-methylphenyl)methanamine;toluene
CID 157150197
1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-3-ethoxybenzene;1-tert-butyl-3-ethylbenzene;1-tert-butyl-4-ethylbenzene;5-tert-butyl-1-ethyl-2,3-dimethoxybenzene;2-tert-butyl-1-ethyl-4-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-methylbenzene;4-tert-butyl-1-fluoro-2-methylbenzene;5-tert-butyl-1H-indole;1-tert-butyl-2-methylbenzene;2-tert-butyl-4-methyl-1-propan-2-yloxybenzene;1-tert-butyl-4-methylsulfinylbenzene;N-(3-tert-butylphenyl)methanesulfonamide;N-[(4-tert-butylphenyl)methyl]acetamide;1-[(4-tert-butylphenyl)methyl]piperidine;(4-tert-butylphenyl)-piperidin-1-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene
CID 157975563
1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;5-tert-butyl-1H-indole;1-tert-butyl-3-methoxybenzene;5-tert-butyl-2-methoxy-1,3-dimethylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;N-(3-tert-butylphenyl)methanesulfonamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene
CID 158142489
1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-3-ethylbenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;4-tert-butyl-1-fluoro-2-methylbenzene;5-tert-butyl-1H-indole;5-tert-butyl-2-methoxy-1,3-dimethylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;2-tert-butylphenol;N-(3-tert-butylphenyl)methanesulfonamide;1-[(4-tert-butylphenyl)methyl]piperidine;(4-tert-butylphenyl)-piperidin-1-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene;1-tert-butyl-2-propan-2-yloxybenzene
CID 158327676
1-Chloro-6-fluoro-7-methylnaphthalene;6-chloro-7-methylisoquinoline;7-chloro-6-methylisoquinoline;1-chloro-7-methyl-6-methylsulfonylnaphthalene;2-chloro-3-methylnaphthalene;5-chloro-3-methylnaphthalene-2-sulfonamide;(5-chloro-3-methylnaphthalen-2-yl)methanamine;2-chloro-6-methylquinoline;7-chloro-3-methylquinoline;1,6-dichloro-7-methylnaphthalene;6-fluoro-7-methylisoquinoline;7-fluoro-6-methylisoquinoline;2-fluoro-3-methylnaphthalene;2-methoxy-6-methylquinoline;7-methoxy-3-methylquinoline;6-methylisoquinoline-7-carboxamide;7-methylisoquinoline-6-carboxamide;(6-methylisoquinolin-7-yl)methanamine;(7-methylisoquinolin-6-yl)methanamine;3-methylnaphthalene-2-carboxamide;(3-methylnaphthalen-2-yl)methanamine;3-methylquinoline
CID 159332158
2-Chloro-6-methylnaphthalene;2-chloronaphthalene;2-fluoro-3-methylnaphthalene;2-fluoro-6-methylnaphthalene;2-methoxy-7-methylnaphthalene;6-methylisoquinoline-7-sulfonamide;7-methylisoquinoline-6-sulfonamide;6-methyl-7-methylsulfonylisoquinoline;7-methyl-6-methylsulfonylisoquinoline;2-methyl-3-methylsulfonylnaphthalene;3-methylnaphthalene-2-carboxamide;7-methylnaphthalene-2-carboxamide;3-methylnaphthalene-2-sulfonamide;(3-methylnaphthalen-2-yl)methanamine
CID 159573396
[4-(Aminomethyl)-3-methylphenyl]methanamine;1-chloro-2-fluoro-4-methylbenzene;2-chloro-1-fluoro-4-methylbenzene;2-chloro-5-methylaniline;4-chloro-2-methylbenzamide;5-chloro-2-methylbenzamide;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;5-chloro-2-methylbenzenesulfonamide;(5-chloro-2-methylphenyl)methanamine;1-ethyl-4-methylbenzene;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(4-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-4-methylbenzene;(2-methoxy-6-methylphenyl)methanamine;(4-methoxy-2-methylphenyl)methanamine;(5-methoxy-2-methylphenyl)methanamine;2-methoxy-5-methylpyridine;(2-methylphenyl)methanamine;(4-methylphenyl)methanamine;toluene
CID 160400841
1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-3-ethylbenzene;1-tert-butyl-4-ethylbenzene;2-tert-butyl-1-ethyl-4-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-methylbenzene;4-tert-butyl-1-fluoro-2-methylbenzene;5-tert-butyl-1H-indole;5-tert-butyl-2-methoxy-1,3-dimethylbenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfinylbenzene;N-(3-tert-butylphenyl)methanesulfonamide;4-[(4-tert-butylphenyl)methyl]morpholine;(4-tert-butylphenyl)-morpholin-4-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene;1-tert-butyl-2-propan-2-yloxybenzene
CID 160712202
1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;5-tert-butyl-2,3-dihydro-1-benzofuran;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-3-ethylbenzene;1-tert-butyl-4-ethylbenzene;2-tert-butyl-1-ethyl-4-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-1-fluoro-2-methylbenzene;5-tert-butyl-1H-indole;5-tert-butyl-2-methoxy-1,3-dimethylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylsulfinylbenzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[(4-tert-butylphenyl)methyl]piperidine;(4-tert-butylphenyl)-piperidin-1-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene;1-tert-butyl-2-propan-2-yloxybenzene
CID 161795008
1-tert-butyl-4-chlorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-1-chloro-2-methylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-3-ethylbenzene;1-tert-butyl-4-ethylbenzene;5-tert-butyl-1-ethyl-2,3-dimethoxybenzene;2-tert-butyl-1-ethyl-4-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-methylbenzene;4-tert-butyl-1-fluoro-2-methylbenzene;5-tert-butyl-1H-indole;5-tert-butyl-2-methoxy-1,3-dimethylbenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-4-methylsulfinylbenzene;N-(3-tert-butylphenyl)methanesulfonamide;1-[(4-tert-butylphenyl)methyl]piperidine;(4-tert-butylphenyl)-piperidin-1-ylmethanone;1-tert-butyl-4-propan-2-ylbenzene;1-tert-butyl-2-propan-2-yloxybenzene
CID 161954900

Frequently Asked Questions

What is the IUPAC name of bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-3-methyl-5-propan-2-ylbenzene;methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylbenzamide;4-propan-2-ylbenzenesulfinamide;5-propan-2-ylisoquinoline;N-(2-propan-2-ylphenyl)formamide;sulfur monoxide?
The IUPAC name of bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-3-methyl-5-propan-2-ylbenzene;methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylbenzamide;4-propan-2-ylbenzenesulfinamide;5-propan-2-ylisoquinoline;N-(2-propan-2-ylphenyl)formamide;sulfur monoxide (CID 159844029) is bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-3-methyl-5-propan-2-ylbenzene;methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylbenzamide;4-propan-2-ylbenzenesulfinamide;5-propan-2-ylisoquinoline;N-(2-propan-2-ylphenyl)formamide;sulfur monoxide.
What is the SMILES notation for bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-3-methyl-5-propan-2-ylbenzene;methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylbenzamide;4-propan-2-ylbenzenesulfinamide;5-propan-2-ylisoquinoline;N-(2-propan-2-ylphenyl)formamide;sulfur monoxide?
The canonical SMILES for bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-3-methyl-5-propan-2-ylbenzene;methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylbenzamide;4-propan-2-ylbenzenesulfinamide;5-propan-2-ylisoquinoline;N-(2-propan-2-ylphenyl)formamide;sulfur monoxide is C.C.C.C.C.C.C.C.CC(C)c1ccc(C(N)=O)cc1.CC(C)c1ccc(S(C)(=O)=O)cc1.CC(C)c1ccc(S(N)=O)cc1.CC(C)c1cccc2cnccc12.CC(C)c1ccccc1N.CC(C)c1ccccc1NC=O.COc1ccc(C(C)C)cc1C.COc1ccc(C(C)C)cc1C.COc1ccc(C(C)C)cc1C.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1cc(Cl)cc(C(C)C)c1.Cc1cc(F)c(F)cc1C(C)C.Cc1cc(F)cc(C(C)C)c1.Cc1cc(F)cc(F)c1C(C)C.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.O=S.
What is the InChIKey of bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-3-methyl-5-propan-2-ylbenzene;methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylbenzamide;4-propan-2-ylbenzenesulfinamide;5-propan-2-ylisoquinoline;N-(2-propan-2-ylphenyl)formamide;sulfur monoxide?
The InChIKey is NPBGCHUDICJXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N.3C11H16O.3C10H13Cl.2C10H12F2.4C10H13F.2C10H13NO.C10H14O2S.6C10H14.C9H13NOS.C9H13N.8CH4.OS/c1-9(2)11-5-3-4-10-8-13-7-6-12(10)11;3*1-8(2)10-5-6-11(12-4)9(3)7-10;1-7(2)9-4-8(3)5-10(11)6-9;2*1-7(2)9-4-5-10(11)8(3)6-9;1-6(2)8-5-10(12)9(11)4-7(8)3;1-6(2)10-7(3)4-8(11)5-9(10)12;1-7(2)9-4-8(3)5-10(11)6-9;3*1-7(2)9-4-5-10(11)8(3)6-9;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-5-3-4-6-10(9)11-7-12;1-8(2)9-4-6-10(7-5-9)13(3,11)12;1-8(2)10-6-4-9(3)5-7-10;4*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-7(2)8-3-5-9(6-4-8)12(10)11;1-7(2)8-5-3-4-6-9(8)10;;;;;;;;;1-2/h3-9H,1-2H3;3*5-8H,1-4H3;3*4-7H,1-3H3;2*4-6H,1-3H3;4*4-7H,1-3H3;3-7H,1-2H3,(H2,11,12);3-8H,1-2H3,(H,11,12);4-8H,1-3H3;6*4-8H,1-3H3;3-7H,10H2,1-2H3;3-7H,10H2,1-2H3;8*1H4;.
What are the key properties of bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-3-methyl-5-propan-2-ylbenzene;methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylbenzamide;4-propan-2-ylbenzenesulfinamide;5-propan-2-ylisoquinoline;N-(2-propan-2-ylphenyl)formamide;sulfur monoxide?
bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-3-methyl-5-propan-2-ylbenzene;methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylbenzamide;4-propan-2-ylbenzenesulfinamide;5-propan-2-ylisoquinoline;N-(2-propan-2-ylphenyl)formamide;sulfur monoxide has a molecular weight of 3944.19 g/mol, XLogP of 78.03, 32 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-4-methyl-5-propan-2-ylbenzene;1,5-difluoro-3-methyl-2-propan-2-ylbenzene;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-3-methyl-5-propan-2-ylbenzene;methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;2-propan-2-ylaniline;4-propan-2-ylbenzamide;4-propan-2-ylbenzenesulfinamide;5-propan-2-ylisoquinoline;N-(2-propan-2-ylphenyl)formamide;sulfur monoxide is sourced from PubChem (CID 159844029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).