1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;1-fluoro-3-methoxy-2-methylbenzene;4-methylbenzamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfanylbenzene;1-methyl-3-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfinamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,2-trimethylaniline;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene;trihydrate

C150H199Cl2FN10O22S6 — CID 158112481

About 1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;1-fluoro-3-methoxy-2-methylbenzene;4-methylbenzamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfanylbenzene;1-methyl-3-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfinamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,2-trimethylaniline;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene;trihydrate

1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;1-fluoro-3-methoxy-2-methylbenzene;4-methylbenzamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfanylbenzene;1-methyl-3-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfinamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,2-trimethylaniline;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene;trihydrate (PubChem CID 158112481) has the molecular formula C150H199Cl2FN10O22S6 and a molecular weight of 2776.60 g/mol. Its IUPAC name is 1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;1-fluoro-3-methoxy-2-methylbenzene;4-methylbenzamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfanylbenzene;1-methyl-3-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfinamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,2-trimethylaniline;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene;trihydrate.

Molecular Properties

• Compound Name: 1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;1-fluoro-3-methoxy-2-methylbenzene;4-methylbenzamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfanylbenzene;1-methyl-3-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfinamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,2-trimethylaniline;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene;trihydrate
• PubChem CID: 158112481
• Molecular Formula: C150H199Cl2FN10O22S6
• Molecular Weight: 2776.60 g/mol
• Exact Mass: 2773.24
• IUPAC Name: 1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;1-fluoro-3-methoxy-2-methylbenzene;4-methylbenzamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfanylbenzene;1-methyl-3-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfinamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,2-trimethylaniline;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene;trihydrate
• SMILES: COC(=O)c1ccccc1C.COc1cccc(F)c1C.CSc1ccc(C)cc1.Cc1ccc(C(=O)N(C)C)cc1.Cc1ccc(C(=O)O)cc1C.Cc1ccc(C(N)=O)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(Cl)c(C)c1.Cc1ccc(Cl)cc1C.Cc1ccc(N(C)C)cc1.Cc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1.Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.Cc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1.Cc1ccc(S(=O)NCC2CCCO2)cc1.Cc1cccc(S(C)(=O)=O)c1.Cc1ccccc1N(C)C.O.O.O
• InChI: InChI=1S/C12H18N2O2S.C12H17NO3S.C12H17NO2S.C11H14N2O3S.C10H13NO.2C9H13N.2C9H10O2.C9H12.2C8H9Cl.C8H9FO.C8H9NO.C8H10O2S.C8H10S.3H2O/c1-11-3-5-12(6-4-11)17(15,16)14-9-7-13(2)8-10-14;1-10-2-4-12(5-3-10)17(15,16)13-8-6-11(14)7-9-13;1-10-4-6-12(7-5-10)16(14)13-9-11-3-2-8-15-11;1-9-2-4-10(5-3-9)17(15,16)13-7-6-12-11(14)8-13;1-8-4-6-9(7-5-8)10(12)11(2)3;1-8-4-6-9(7-5-8)10(2)3;1-8-6-4-5-7-9(8)10(2)3;1-6-3-4-8(9(10)11)5-7(6)2;1-7-5-3-4-6-8(7)9(10)11-2;1-7-4-5-8(2)9(3)6-7;1-6-3-4-8(9)5-7(6)2;1-6-3-4-8(9)7(2)5-6;1-6-7(9)4-3-5-8(6)10-2;1-6-2-4-7(5-3-6)8(9)10;1-7-4-3-5-8(6-7)11(2,9)10;1-7-3-5-8(9-2)6-4-7;;;/h3-6H,7-10H2,1-2H3;2-5,11,14H,6-9H2,1H3;4-7,11,13H,2-3,8-9H2,1H3;2-5H,6-8H2,1H3,(H,12,14);4-7H,1-3H3;2*4-7H,1-3H3;3-5H,1-2H3,(H,10,11);3-6H,1-2H3;4-6H,1-3H3;2*3-5H,1-2H3;3-5H,1-2H3;2-5H,1H3,(H2,9,10);3-6H,1-2H3;3-6H,1-2H3;3*1H2
• InChIKey: KHVODQGZDGSNCJ-UHFFFAOYSA-N
• XLogP: 26.98
• TPSA: 474.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2776.60
LogP ≤ 5	26.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;1-fluoro-3-methoxy-2-methylbenzene;4-methylbenzamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfanylbenzene;1-methyl-3-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfinamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,2-trimethylaniline;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene;trihydrate?

The IUPAC name of 1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;1-fluoro-3-methoxy-2-methylbenzene;4-methylbenzamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfanylbenzene;1-methyl-3-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfinamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,2-trimethylaniline;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene;trihydrate (CID 158112481) is 1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;1-fluoro-3-methoxy-2-methylbenzene;4-methylbenzamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfanylbenzene;1-methyl-3-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfinamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,2-trimethylaniline;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene;trihydrate.

What is the SMILES notation for 1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;1-fluoro-3-methoxy-2-methylbenzene;4-methylbenzamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfanylbenzene;1-methyl-3-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfinamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,2-trimethylaniline;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene;trihydrate?

The canonical SMILES for 1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;1-fluoro-3-methoxy-2-methylbenzene;4-methylbenzamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfanylbenzene;1-methyl-3-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfinamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,2-trimethylaniline;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene;trihydrate is COC(=O)c1ccccc1C.COc1cccc(F)c1C.CSc1ccc(C)cc1.Cc1ccc(C(=O)N(C)C)cc1.Cc1ccc(C(=O)O)cc1C.Cc1ccc(C(N)=O)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(Cl)c(C)c1.Cc1ccc(Cl)cc1C.Cc1ccc(N(C)C)cc1.Cc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1.Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.Cc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1.Cc1ccc(S(=O)NCC2CCCO2)cc1.Cc1cccc(S(C)(=O)=O)c1.Cc1ccccc1N(C)C.O.O.O.

What is the InChIKey of 1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;1-fluoro-3-methoxy-2-methylbenzene;4-methylbenzamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfanylbenzene;1-methyl-3-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfinamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,2-trimethylaniline;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene;trihydrate?

The InChIKey is KHVODQGZDGSNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S.C12H17NO3S.C12H17NO2S.C11H14N2O3S.C10H13NO.2C9H13N.2C9H10O2.C9H12.2C8H9Cl.C8H9FO.C8H9NO.C8H10O2S.C8H10S.3H2O/c1-11-3-5-12(6-4-11)17(15,16)14-9-7-13(2)8-10-14;1-10-2-4-12(5-3-10)17(15,16)13-8-6-11(14)7-9-13;1-10-4-6-12(7-5-10)16(14)13-9-11-3-2-8-15-11;1-9-2-4-10(5-3-9)17(15,16)13-7-6-12-11(14)8-13;1-8-4-6-9(7-5-8)10(12)11(2)3;1-8-4-6-9(7-5-8)10(2)3;1-8-6-4-5-7-9(8)10(2)3;1-6-3-4-8(9(10)11)5-7(6)2;1-7-5-3-4-6-8(7)9(10)11-2;1-7-4-5-8(2)9(3)6-7;1-6-3-4-8(9)5-7(6)2;1-6-3-4-8(9)7(2)5-6;1-6-7(9)4-3-5-8(6)10-2;1-6-2-4-7(5-3-6)8(9)10;1-7-4-3-5-8(6-7)11(2,9)10;1-7-3-5-8(9-2)6-4-7;;;/h3-6H,7-10H2,1-2H3;2-5,11,14H,6-9H2,1H3;4-7,11,13H,2-3,8-9H2,1H3;2-5H,6-8H2,1H3,(H,12,14);4-7H,1-3H3;2*4-7H,1-3H3;3-5H,1-2H3,(H,10,11);3-6H,1-2H3;4-6H,1-3H3;2*3-5H,1-2H3;3-5H,1-2H3;2-5H,1H3,(H2,9,10);3-6H,1-2H3;3-6H,1-2H3;3*1H2.

What are the key properties of 1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;1-fluoro-3-methoxy-2-methylbenzene;4-methylbenzamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfanylbenzene;1-methyl-3-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfinamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,2-trimethylaniline;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene;trihydrate?

1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;1-fluoro-3-methoxy-2-methylbenzene;4-methylbenzamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfanylbenzene;1-methyl-3-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfinamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,2-trimethylaniline;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene;trihydrate has a molecular weight of 2776.60 g/mol, XLogP of 26.98, 19 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;1-fluoro-3-methoxy-2-methylbenzene;4-methylbenzamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;1-methyl-4-methylsulfanylbenzene;1-methyl-3-methylsulfonylbenzene;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfinamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,2-trimethylaniline;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene;trihydrate is sourced from PubChem (CID 158112481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).