(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol

C56H70F10O9S4 — CID 158138284

About (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol

(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol (PubChem CID 158138284) has the molecular formula C56H70F10O9S4 and a molecular weight of 1205.41 g/mol. Its IUPAC name is (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol.

Molecular Properties

• Compound Name: (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol
• PubChem CID: 158138284
• Molecular Formula: C56H70F10O9S4
• Molecular Weight: 1205.41 g/mol
• Exact Mass: 1204.37
• IUPAC Name: (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol
• SMILES: C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCOCCOCCS(=O)CCCC(F)(F)C(F)(F)F.C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCOCCOCCSCCCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C28H35F5O5S2.C28H35F5O4S2/c1-26(20-5-7-21(34)8-6-20)19-39-25-18-22(35)9-10-23(25)24(26)4-2-12-37-13-14-38-15-17-40(36)16-3-11-27(29,30)28(31,32)33;1-26(20-5-7-21(34)8-6-20)19-39-25-18-22(35)9-10-23(25)24(26)4-2-12-36-13-14-37-15-17-38-16-3-11-27(29,30)28(31,32)33/h5-10,18,24,34-35H,2-4,11-17,19H2,1H3;5-10,18,24,34-35H,2-4,11-17,19H2,1H3/t24-,26-,40?;24-,26-/m11/s1
• InChIKey: FTPVGISMRNESLG-KCINJHNESA-N
• XLogP: 14.55
• TPSA: 134.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.41
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol?

The IUPAC name of (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol (CID 158138284) is (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol.

What is the SMILES notation for (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol?

The canonical SMILES for (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol is C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCOCCOCCS(=O)CCCC(F)(F)C(F)(F)F.C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCOCCOCCSCCCC(F)(F)C(F)(F)F.

What is the InChIKey of (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol?

The InChIKey is FTPVGISMRNESLG-KCINJHNESA-N. The full InChI is InChI=1S/C28H35F5O5S2.C28H35F5O4S2/c1-26(20-5-7-21(34)8-6-20)19-39-25-18-22(35)9-10-23(25)24(26)4-2-12-37-13-14-38-15-17-40(36)16-3-11-27(29,30)28(31,32)33;1-26(20-5-7-21(34)8-6-20)19-39-25-18-22(35)9-10-23(25)24(26)4-2-12-36-13-14-37-15-17-38-16-3-11-27(29,30)28(31,32)33/h5-10,18,24,34-35H,2-4,11-17,19H2,1H3;5-10,18,24,34-35H,2-4,11-17,19H2,1H3/t24-,26-,40?;24-,26-/m11/s1.

What are the key properties of (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol?

(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol has a molecular weight of 1205.41 g/mol, XLogP of 14.55, 30 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol is sourced from PubChem (CID 158138284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).