(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol

C30H39F5O3S2 — CID 11599722

About (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol

(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol (PubChem CID 11599722) has the molecular formula C30H39F5O3S2 and a molecular weight of 606.76 g/mol. Its IUPAC name is (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol.

Molecular Properties

• Compound Name: (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol
• PubChem CID: 11599722
• Molecular Formula: C30H39F5O3S2
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.23
• IUPAC Name: (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol
• SMILES: C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C30H39F5O3S2/c1-28(22-11-13-23(36)14-12-22)21-39-27-20-24(37)15-16-25(27)26(28)10-7-5-3-2-4-6-8-18-40(38)19-9-17-29(31,32)30(33,34)35/h11-16,20,26,36-37H,2-10,17-19,21H2,1H3/t26-,28-,40?/m1/s1
• InChIKey: DIXKFFYNYDELGD-UCBXWNIRSA-N
• XLogP: 9.09
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol?

The IUPAC name of (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol (CID 11599722) is (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol.

What is the SMILES notation for (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol?

The canonical SMILES for (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol is C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F.

What is the InChIKey of (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol?

The InChIKey is DIXKFFYNYDELGD-UCBXWNIRSA-N. The full InChI is InChI=1S/C30H39F5O3S2/c1-28(22-11-13-23(36)14-12-22)21-39-27-20-24(37)15-16-25(27)26(28)10-7-5-3-2-4-6-8-18-40(38)19-9-17-29(31,32)30(33,34)35/h11-16,20,26,36-37H,2-10,17-19,21H2,1H3/t26-,28-,40?/m1/s1.

What are the key properties of (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol?

(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol has a molecular weight of 606.76 g/mol, XLogP of 9.09, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol is sourced from PubChem (CID 11599722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).