1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2,3-dimethyl-4-(trifluoromethyl)benzene;4,7-dimethyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;(2R,6S)-4-[2,5-dimethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2,3,6-trimethylmorpholine;7-methyl-6-[2-(4-methylphenyl)ethyl]-1-benzothiophene;3-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;hexakis(2-methylpropane-2-sulfinate);1-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene;1,2,3-trimethyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene

C161H212F6N2O17S9-6 — CID 158171962

About 1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2,3-dimethyl-4-(trifluoromethyl)benzene;4,7-dimethyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;(2R,6S)-4-[2,5-dimethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2,3,6-trimethylmorpholine;7-methyl-6-[2-(4-methylphenyl)ethyl]-1-benzothiophene;3-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;hexakis(2-methylpropane-2-sulfinate);1-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene;1,2,3-trimethyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene

1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2,3-dimethyl-4-(trifluoromethyl)benzene;4,7-dimethyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;(2R,6S)-4-[2,5-dimethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2,3,6-trimethylmorpholine;7-methyl-6-[2-(4-methylphenyl)ethyl]-1-benzothiophene;3-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;hexakis(2-methylpropane-2-sulfinate);1-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene;1,2,3-trimethyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene (PubChem CID 158171962) has the molecular formula C161H212F6N2O17S9-6 and a molecular weight of 2850.05 g/mol. Its IUPAC name is 1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2,3-dimethyl-4-(trifluoromethyl)benzene;4,7-dimethyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;(2R,6S)-4-[2,5-dimethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2,3,6-trimethylmorpholine;7-methyl-6-[2-(4-methylphenyl)ethyl]-1-benzothiophene;3-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;hexakis(2-methylpropane-2-sulfinate);1-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene;1,2,3-trimethyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene.

Molecular Properties

• Compound Name: 1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2,3-dimethyl-4-(trifluoromethyl)benzene;4,7-dimethyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;(2R,6S)-4-[2,5-dimethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2,3,6-trimethylmorpholine;7-methyl-6-[2-(4-methylphenyl)ethyl]-1-benzothiophene;3-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;hexakis(2-methylpropane-2-sulfinate);1-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene;1,2,3-trimethyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene
• PubChem CID: 158171962
• Molecular Formula: C161H212F6N2O17S9-6
• Molecular Weight: 2850.05 g/mol
• Exact Mass: 2847.32
• IUPAC Name: 1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2,3-dimethyl-4-(trifluoromethyl)benzene;4,7-dimethyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;(2R,6S)-4-[2,5-dimethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2,3,6-trimethylmorpholine;7-methyl-6-[2-(4-methylphenyl)ethyl]-1-benzothiophene;3-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;hexakis(2-methylpropane-2-sulfinate);1-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene;1,2,3-trimethyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene
• SMILES: CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].Cc1c(CCc2ccc(CS(=O)(=O)C(C)(C)C)cc2)ccc(C(F)(F)F)c1C.Cc1ccc(CCc2cc(C)c(N3C[C@H](C)O[C@H](C)C3C)cc2C)cc1.Cc1ccc(CCc2cc(C)c3ncsc3c2C)cc1.Cc1ccc(CCc2ccc3c(c2)C(C)C(C)C3C)cc1.Cc1ccc(CCc2ccc3c(c2)OC(C)CO3)cc1.Cc1ccc(CCc2ccc3ccsc3c2C)cc1.Cc1ccc(CCc2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C24H33NO.C22H27F3O2S.C21H26.C18H19NS.C18H20O2.C18H18S.C16H15F3.6C4H10O2S/c1-16-7-9-22(10-8-16)11-12-23-13-18(3)24(14-17(23)2)25-15-19(4)26-21(6)20(25)5;1-15-16(2)20(22(23,24)25)13-12-19(15)11-10-17-6-8-18(9-7-17)14-28(26,27)21(3,4)5;1-14-5-7-18(8-6-14)9-10-19-11-12-20-16(3)15(2)17(4)21(20)13-19;1-12-4-6-15(7-5-12)8-9-16-10-13(2)17-18(14(16)3)20-11-19-17;1-13-3-5-15(6-4-13)7-8-16-9-10-17-18(11-16)20-14(2)12-19-17;1-13-3-5-15(6-4-13)7-8-16-9-10-17-11-12-19-18(17)14(16)2;1-12-5-7-13(8-6-12)9-10-14-3-2-4-15(11-14)16(17,18)19;6*1-4(2,3)7(5)6/h7-10,13-14,19-21H,11-12,15H2,1-6H3;6-9,12-13H,10-11,14H2,1-5H3;5-8,11-13,15-17H,9-10H2,1-4H3;4-7,10-11H,8-9H2,1-3H3;3-6,9-11,14H,7-8,12H2,1-2H3;3-6,9-12H,7-8H2,1-2H3;2-8,11H,9-10H2,1H3;6*1-3H3,(H,5,6)/p-6/t19-,20?,21+;;;;;;;;;;;;/m0............/s1
• InChIKey: ZVDDWQHGHACJRU-NLCYOPJHSA-H
• XLogP: 39.89
• TPSA: 318.74 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2850.05
LogP ≤ 5	39.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2,3-dimethyl-4-(trifluoromethyl)benzene;4,7-dimethyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;(2R,6S)-4-[2,5-dimethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2,3,6-trimethylmorpholine;7-methyl-6-[2-(4-methylphenyl)ethyl]-1-benzothiophene;3-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;hexakis(2-methylpropane-2-sulfinate);1-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene;1,2,3-trimethyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene?

The IUPAC name of 1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2,3-dimethyl-4-(trifluoromethyl)benzene;4,7-dimethyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;(2R,6S)-4-[2,5-dimethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2,3,6-trimethylmorpholine;7-methyl-6-[2-(4-methylphenyl)ethyl]-1-benzothiophene;3-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;hexakis(2-methylpropane-2-sulfinate);1-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene;1,2,3-trimethyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene (CID 158171962) is 1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2,3-dimethyl-4-(trifluoromethyl)benzene;4,7-dimethyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;(2R,6S)-4-[2,5-dimethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2,3,6-trimethylmorpholine;7-methyl-6-[2-(4-methylphenyl)ethyl]-1-benzothiophene;3-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;hexakis(2-methylpropane-2-sulfinate);1-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene;1,2,3-trimethyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene.

What is the SMILES notation for 1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2,3-dimethyl-4-(trifluoromethyl)benzene;4,7-dimethyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;(2R,6S)-4-[2,5-dimethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2,3,6-trimethylmorpholine;7-methyl-6-[2-(4-methylphenyl)ethyl]-1-benzothiophene;3-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;hexakis(2-methylpropane-2-sulfinate);1-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene;1,2,3-trimethyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene?

The canonical SMILES for 1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2,3-dimethyl-4-(trifluoromethyl)benzene;4,7-dimethyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;(2R,6S)-4-[2,5-dimethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2,3,6-trimethylmorpholine;7-methyl-6-[2-(4-methylphenyl)ethyl]-1-benzothiophene;3-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;hexakis(2-methylpropane-2-sulfinate);1-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene;1,2,3-trimethyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene is CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].Cc1c(CCc2ccc(CS(=O)(=O)C(C)(C)C)cc2)ccc(C(F)(F)F)c1C.Cc1ccc(CCc2cc(C)c(N3C[C@H](C)O[C@H](C)C3C)cc2C)cc1.Cc1ccc(CCc2cc(C)c3ncsc3c2C)cc1.Cc1ccc(CCc2ccc3c(c2)C(C)C(C)C3C)cc1.Cc1ccc(CCc2ccc3c(c2)OC(C)CO3)cc1.Cc1ccc(CCc2ccc3ccsc3c2C)cc1.Cc1ccc(CCc2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of 1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2,3-dimethyl-4-(trifluoromethyl)benzene;4,7-dimethyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;(2R,6S)-4-[2,5-dimethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2,3,6-trimethylmorpholine;7-methyl-6-[2-(4-methylphenyl)ethyl]-1-benzothiophene;3-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;hexakis(2-methylpropane-2-sulfinate);1-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene;1,2,3-trimethyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene?

The InChIKey is ZVDDWQHGHACJRU-NLCYOPJHSA-H. The full InChI is InChI=1S/C24H33NO.C22H27F3O2S.C21H26.C18H19NS.C18H20O2.C18H18S.C16H15F3.6C4H10O2S/c1-16-7-9-22(10-8-16)11-12-23-13-18(3)24(14-17(23)2)25-15-19(4)26-21(6)20(25)5;1-15-16(2)20(22(23,24)25)13-12-19(15)11-10-17-6-8-18(9-7-17)14-28(26,27)21(3,4)5;1-14-5-7-18(8-6-14)9-10-19-11-12-20-16(3)15(2)17(4)21(20)13-19;1-12-4-6-15(7-5-12)8-9-16-10-13(2)17-18(14(16)3)20-11-19-17;1-13-3-5-15(6-4-13)7-8-16-9-10-17-18(11-16)20-14(2)12-19-17;1-13-3-5-15(6-4-13)7-8-16-9-10-17-11-12-19-18(17)14(16)2;1-12-5-7-13(8-6-12)9-10-14-3-2-4-15(11-14)16(17,18)19;6*1-4(2,3)7(5)6/h7-10,13-14,19-21H,11-12,15H2,1-6H3;6-9,12-13H,10-11,14H2,1-5H3;5-8,11-13,15-17H,9-10H2,1-4H3;4-7,10-11H,8-9H2,1-3H3;3-6,9-11,14H,7-8,12H2,1-2H3;3-6,9-12H,7-8H2,1-2H3;2-8,11H,9-10H2,1H3;6*1-3H3,(H,5,6)/p-6/t19-,20?,21+;;;;;;;;;;;;/m0............/s1.

What are the key properties of 1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2,3-dimethyl-4-(trifluoromethyl)benzene;4,7-dimethyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;(2R,6S)-4-[2,5-dimethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2,3,6-trimethylmorpholine;7-methyl-6-[2-(4-methylphenyl)ethyl]-1-benzothiophene;3-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;hexakis(2-methylpropane-2-sulfinate);1-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene;1,2,3-trimethyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene?

1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2,3-dimethyl-4-(trifluoromethyl)benzene;4,7-dimethyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;(2R,6S)-4-[2,5-dimethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2,3,6-trimethylmorpholine;7-methyl-6-[2-(4-methylphenyl)ethyl]-1-benzothiophene;3-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;hexakis(2-methylpropane-2-sulfinate);1-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene;1,2,3-trimethyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene has a molecular weight of 2850.05 g/mol, XLogP of 39.89, 24 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2,3-dimethyl-4-(trifluoromethyl)benzene;4,7-dimethyl-6-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole;(2R,6S)-4-[2,5-dimethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2,3,6-trimethylmorpholine;7-methyl-6-[2-(4-methylphenyl)ethyl]-1-benzothiophene;3-methyl-6-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine;hexakis(2-methylpropane-2-sulfinate);1-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene;1,2,3-trimethyl-5-[2-(4-methylphenyl)ethyl]-2,3-dihydro-1H-indene is sourced from PubChem (CID 158171962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).