1-(3,4-dimethylphenyl)ethenol;1-fluoro-3-methoxy-2-methylbenzene;methyl 2-methylbenzoate;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;1-(4-methylphenyl)ethenamine;1-(4-methylphenyl)sulfonylpiperidin-3-one;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;tris(1,2,4-trimethylbenzene)

C135H176FN7O16S5 — CID 158707499

IUPAC1-(3,4-dimethylphenyl)ethenol;1-fluoro-3-methoxy-2-methylbenzene;methyl 2-methylbenzoate;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;1-(4-methylphenyl)ethenamine;1-(4-methylphenyl)sulfonylpiperidin-3-one;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;tris(1,2,4-trimethylbenzene)
SMILESC=C(N)c1ccc(C)cc1.C=C(O)c1ccc(C)c(C)c1.C=S(C)(=O)c1cccc(C)c1.COC(=O)c1ccccc1C.COc1cccc(F)c1C.Cc1ccc(C(=O)N(C)C)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(N(C)C)cc1.Cc1ccc(S(=O)(=O)N2CCCC(=O)C2)cc1.Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1.Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H18N2O2S.C12H17NO3S.C12H15NO3S.C10H13NO.C10H12O.C9H13N.C9H11N.C9H10O2.C9H12OS.3C9H12.C8H9FO.C8H10O2S/c1-11-3-5-12(6-4-11)17(15,16)14-9-7-13(2)8-10-14;1-10-4-6-12(7-5-10)17(14,15)13-9-11-3-2-8-16-11;1-10-4-6-12(7-5-10)17(15,16)13-8-2-3-11(14)9-13;1-8-4-6-9(7-5-8)10(12)11(2)3;1-7-4-5-10(9(3)11)6-8(7)2;1-8-4-6-9(7-5-8)10(2)3;1-7-3-5-9(6-4-7)8(2)10;1-7-5-3-4-6-8(7)9(10)11-2;1-8-5-4-6-9(7-8)11(2,3)10;3*1-7-4-5-8(2)9(3)6-7;1-6-7(9)4-3-5-8(6)10-2;1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,7-10H2,1-2H3;4-7,11,13H,2-3,8-9H2,1H3;4-7H,2-3,8-9H2,1H3;4-7H,1-3H3;4-6,11H,3H2,1-2H3;4-7H,1-3H3;3-6H,2,10H2,1H3;3-6H,1-2H3;4-7H,2H2,1,3H3;3*4-6H,1-3H3;3-5H,1-2H3;3-6H,1-2H3
InChIKeyIIHLEVSPSKMDSH-UHFFFAOYSA-N
MW2332.26 g/mol
LogP27.11
Rot. Bonds16

About 1-(3,4-dimethylphenyl)ethenol;1-fluoro-3-methoxy-2-methylbenzene;methyl 2-methylbenzoate;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;1-(4-methylphenyl)ethenamine;1-(4-methylphenyl)sulfonylpiperidin-3-one;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;tris(1,2,4-trimethylbenzene)

1-(3,4-dimethylphenyl)ethenol;1-fluoro-3-methoxy-2-methylbenzene;methyl 2-methylbenzoate;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;1-(4-methylphenyl)ethenamine;1-(4-methylphenyl)sulfonylpiperidin-3-one;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;tris(1,2,4-trimethylbenzene) (PubChem CID 158707499) has the molecular formula C135H176FN7O16S5 and a molecular weight of 2332.26 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)ethenol;1-fluoro-3-methoxy-2-methylbenzene;methyl 2-methylbenzoate;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;1-(4-methylphenyl)ethenamine;1-(4-methylphenyl)sulfonylpiperidin-3-one;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;tris(1,2,4-trimethylbenzene).

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)ethenol;1-fluoro-3-methoxy-2-methylbenzene;methyl 2-methylbenzoate;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;1-(4-methylphenyl)ethenamine;1-(4-methylphenyl)sulfonylpiperidin-3-one;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;tris(1,2,4-trimethylbenzene)
PubChem CID158707499
Molecular FormulaC135H176FN7O16S5
Molecular Weight2332.26 g/mol
Exact Mass2330.18
IUPAC Name1-(3,4-dimethylphenyl)ethenol;1-fluoro-3-methoxy-2-methylbenzene;methyl 2-methylbenzoate;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;1-(4-methylphenyl)ethenamine;1-(4-methylphenyl)sulfonylpiperidin-3-one;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;tris(1,2,4-trimethylbenzene)
SMILESC=C(N)c1ccc(C)cc1.C=C(O)c1ccc(C)c(C)c1.C=S(C)(=O)c1cccc(C)c1.COC(=O)c1ccccc1C.COc1cccc(F)c1C.Cc1ccc(C(=O)N(C)C)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(N(C)C)cc1.Cc1ccc(S(=O)(=O)N2CCCC(=O)C2)cc1.Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1.Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H18N2O2S.C12H17NO3S.C12H15NO3S.C10H13NO.C10H12O.C9H13N.C9H11N.C9H10O2.C9H12OS.3C9H12.C8H9FO.C8H10O2S/c1-11-3-5-12(6-4-11)17(15,16)14-9-7-13(2)8-10-14;1-10-4-6-12(7-5-10)17(14,15)13-9-11-3-2-8-16-11;1-10-4-6-12(7-5-10)17(15,16)13-8-2-3-11(14)9-13;1-8-4-6-9(7-5-8)10(12)11(2)3;1-7-4-5-10(9(3)11)6-8(7)2;1-8-4-6-9(7-5-8)10(2)3;1-7-3-5-9(6-4-7)8(2)10;1-7-5-3-4-6-8(7)9(10)11-2;1-8-5-4-6-9(7-8)11(2,3)10;3*1-7-4-5-8(2)9(3)6-7;1-6-7(9)4-3-5-8(6)10-2;1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,7-10H2,1-2H3;4-7,11,13H,2-3,8-9H2,1H3;4-7H,2-3,8-9H2,1H3;4-7H,1-3H3;4-6,11H,3H2,1-2H3;4-7H,1-3H3;3-6H,2,10H2,1H3;3-6H,1-2H3;4-7H,2H2,1,3H3;3*4-6H,1-3H3;3-5H,1-2H3;3-6H,1-2H3
InChIKeyIIHLEVSPSKMDSH-UHFFFAOYSA-N
XLogP27.11
TPSA307.01 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002332.26
LogP ≤ 527.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(3,4-dimethylphenyl)ethenol;1-fluoro-3-methoxy-2-methylbenzene;methyl 2-methylbenzoate;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;1-(4-methylphenyl)ethenamine;1-(4-methylphenyl)sulfonylpiperidin-3-one;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;tris(1,2,4-trimethylbenzene) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)ethenol;1-fluoro-3-methoxy-2-methylbenzene;methyl 2-methylbenzoate;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;1-(4-methylphenyl)ethenamine;1-(4-methylphenyl)sulfonylpiperidin-3-one;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;tris(1,2,4-trimethylbenzene)?
The IUPAC name of 1-(3,4-dimethylphenyl)ethenol;1-fluoro-3-methoxy-2-methylbenzene;methyl 2-methylbenzoate;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;1-(4-methylphenyl)ethenamine;1-(4-methylphenyl)sulfonylpiperidin-3-one;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;tris(1,2,4-trimethylbenzene) (CID 158707499) is 1-(3,4-dimethylphenyl)ethenol;1-fluoro-3-methoxy-2-methylbenzene;methyl 2-methylbenzoate;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;1-(4-methylphenyl)ethenamine;1-(4-methylphenyl)sulfonylpiperidin-3-one;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;tris(1,2,4-trimethylbenzene).
What is the SMILES notation for 1-(3,4-dimethylphenyl)ethenol;1-fluoro-3-methoxy-2-methylbenzene;methyl 2-methylbenzoate;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;1-(4-methylphenyl)ethenamine;1-(4-methylphenyl)sulfonylpiperidin-3-one;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;tris(1,2,4-trimethylbenzene)?
The canonical SMILES for 1-(3,4-dimethylphenyl)ethenol;1-fluoro-3-methoxy-2-methylbenzene;methyl 2-methylbenzoate;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;1-(4-methylphenyl)ethenamine;1-(4-methylphenyl)sulfonylpiperidin-3-one;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;tris(1,2,4-trimethylbenzene) is C=C(N)c1ccc(C)cc1.C=C(O)c1ccc(C)c(C)c1.C=S(C)(=O)c1cccc(C)c1.COC(=O)c1ccccc1C.COc1cccc(F)c1C.Cc1ccc(C(=O)N(C)C)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(N(C)C)cc1.Cc1ccc(S(=O)(=O)N2CCCC(=O)C2)cc1.Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1.Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(3,4-dimethylphenyl)ethenol;1-fluoro-3-methoxy-2-methylbenzene;methyl 2-methylbenzoate;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;1-(4-methylphenyl)ethenamine;1-(4-methylphenyl)sulfonylpiperidin-3-one;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;tris(1,2,4-trimethylbenzene)?
The InChIKey is IIHLEVSPSKMDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S.C12H17NO3S.C12H15NO3S.C10H13NO.C10H12O.C9H13N.C9H11N.C9H10O2.C9H12OS.3C9H12.C8H9FO.C8H10O2S/c1-11-3-5-12(6-4-11)17(15,16)14-9-7-13(2)8-10-14;1-10-4-6-12(7-5-10)17(14,15)13-9-11-3-2-8-16-11;1-10-4-6-12(7-5-10)17(15,16)13-8-2-3-11(14)9-13;1-8-4-6-9(7-5-8)10(12)11(2)3;1-7-4-5-10(9(3)11)6-8(7)2;1-8-4-6-9(7-5-8)10(2)3;1-7-3-5-9(6-4-7)8(2)10;1-7-5-3-4-6-8(7)9(10)11-2;1-8-5-4-6-9(7-8)11(2,3)10;3*1-7-4-5-8(2)9(3)6-7;1-6-7(9)4-3-5-8(6)10-2;1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,7-10H2,1-2H3;4-7,11,13H,2-3,8-9H2,1H3;4-7H,2-3,8-9H2,1H3;4-7H,1-3H3;4-6,11H,3H2,1-2H3;4-7H,1-3H3;3-6H,2,10H2,1H3;3-6H,1-2H3;4-7H,2H2,1,3H3;3*4-6H,1-3H3;3-5H,1-2H3;3-6H,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)ethenol;1-fluoro-3-methoxy-2-methylbenzene;methyl 2-methylbenzoate;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;1-(4-methylphenyl)ethenamine;1-(4-methylphenyl)sulfonylpiperidin-3-one;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;tris(1,2,4-trimethylbenzene)?
1-(3,4-dimethylphenyl)ethenol;1-fluoro-3-methoxy-2-methylbenzene;methyl 2-methylbenzoate;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;1-(4-methylphenyl)ethenamine;1-(4-methylphenyl)sulfonylpiperidin-3-one;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;tris(1,2,4-trimethylbenzene) has a molecular weight of 2332.26 g/mol, XLogP of 27.11, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)ethenol;1-fluoro-3-methoxy-2-methylbenzene;methyl 2-methylbenzoate;methyl-methylidene-(3-methylphenyl)-oxo-λ6-sulfane;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;1-(4-methylphenyl)ethenamine;1-(4-methylphenyl)sulfonylpiperidin-3-one;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;tris(1,2,4-trimethylbenzene) is sourced from PubChem (CID 158707499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).