6-[9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid;6-[9-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid

C64H92O6S4 — CID 158300540

About 6-[9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid;6-[9-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid

6-[9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid;6-[9-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid (PubChem CID 158300540) has the molecular formula C64H92O6S4 and a molecular weight of 1085.70 g/mol. Its IUPAC name is 6-[9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid;6-[9-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid;6-[9-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid
• PubChem CID: 158300540
• Molecular Formula: C64H92O6S4
• Molecular Weight: 1085.70 g/mol
• Exact Mass: 1084.58
• IUPAC Name: 6-[9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid;6-[9-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid
• SMILES: C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCCSCCCCCC(=O)O.Cc1ccc(C2(C)CSc3cc(C)ccc3C2CCCCCCCCCSCCCCCC(=O)O)cc1
• InChI: InChI=1S/C33H48O2S2.C31H44O4S2/c1-26-16-19-28(20-17-26)33(3)25-37-31-24-27(2)18-21-29(31)30(33)14-10-7-5-4-6-8-12-22-36-23-13-9-11-15-32(34)35;1-31(24-14-16-25(32)17-15-24)23-37-29-22-26(33)18-19-27(29)28(31)12-8-5-3-2-4-6-10-20-36-21-11-7-9-13-30(34)35/h16-21,24,30H,4-15,22-23,25H2,1-3H3,(H,34,35);14-19,22,28,32-33H,2-13,20-21,23H2,1H3,(H,34,35)/t;28-,31-/m.1/s1
• InChIKey: GMLGKKBZNUPNDO-FFMKATHVSA-N
• XLogP: 18.69
• TPSA: 115.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.70
LogP ≤ 5	18.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid;6-[9-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid?

The IUPAC name of 6-[9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid;6-[9-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid (CID 158300540) is 6-[9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid;6-[9-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid.

What is the SMILES notation for 6-[9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid;6-[9-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid?

The canonical SMILES for 6-[9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid;6-[9-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid is C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCCSCCCCCC(=O)O.Cc1ccc(C2(C)CSc3cc(C)ccc3C2CCCCCCCCCSCCCCCC(=O)O)cc1.

What is the InChIKey of 6-[9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid;6-[9-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid?

The InChIKey is GMLGKKBZNUPNDO-FFMKATHVSA-N. The full InChI is InChI=1S/C33H48O2S2.C31H44O4S2/c1-26-16-19-28(20-17-26)33(3)25-37-31-24-27(2)18-21-29(31)30(33)14-10-7-5-4-6-8-12-22-36-23-13-9-11-15-32(34)35;1-31(24-14-16-25(32)17-15-24)23-37-29-22-26(33)18-19-27(29)28(31)12-8-5-3-2-4-6-10-20-36-21-11-7-9-13-30(34)35/h16-21,24,30H,4-15,22-23,25H2,1-3H3,(H,34,35);14-19,22,28,32-33H,2-13,20-21,23H2,1H3,(H,34,35)/t;28-,31-/m.1/s1.

What are the key properties of 6-[9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid;6-[9-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid?

6-[9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid;6-[9-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid has a molecular weight of 1085.70 g/mol, XLogP of 18.69, 34 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[9-[3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid;6-[9-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonylsulfanyl]hexanoic acid is sourced from PubChem (CID 158300540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).