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

C30H38F6O2S2 — CID 22033158

IUPAC3-(3-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol
SMILESCC1(c2cccc(F)c2)CSc2cc(O)ccc2C1CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C30H38F6O2S2/c1-28(22-11-9-12-23(31)19-22)21-39-27-20-24(37)14-15-25(27)26(28)13-7-5-3-2-4-6-8-17-40(38)18-10-16-29(32,33)30(34,35)36/h9,11-12,14-15,19-20,26,37H,2-8,10,13,16-18,21H2,1H3
InChIKeyDRCQVVNRAMIAEQ-UHFFFAOYSA-N
MW608.75 g/mol
LogP9.53
Rot. Bonds15

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

3-(3-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol (PubChem CID 22033158) has the molecular formula C30H38F6O2S2 and a molecular weight of 608.75 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol.

Molecular Properties

Compound Name3-(3-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol
PubChem CID22033158
Molecular FormulaC30H38F6O2S2
Molecular Weight608.75 g/mol
Exact Mass608.22
IUPAC Name3-(3-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol
SMILESCC1(c2cccc(F)c2)CSc2cc(O)ccc2C1CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C30H38F6O2S2/c1-28(22-11-9-12-23(31)19-22)21-39-27-20-24(37)14-15-25(27)26(28)13-7-5-3-2-4-6-8-17-40(38)18-10-16-29(32,33)30(34,35)36/h9,11-12,14-15,19-20,26,37H,2-8,10,13,16-18,21H2,1H3
InChIKeyDRCQVVNRAMIAEQ-UHFFFAOYSA-N
XLogP9.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol?
The IUPAC name of 3-(3-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol (CID 22033158) is 3-(3-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol.
What is the SMILES notation for 3-(3-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol?
The canonical SMILES for 3-(3-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol is CC1(c2cccc(F)c2)CSc2cc(O)ccc2C1CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-(3-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol?
The InChIKey is DRCQVVNRAMIAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F6O2S2/c1-28(22-11-9-12-23(31)19-22)21-39-27-20-24(37)14-15-25(27)26(28)13-7-5-3-2-4-6-8-17-40(38)18-10-16-29(32,33)30(34,35)36/h9,11-12,14-15,19-20,26,37H,2-8,10,13,16-18,21H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol?
3-(3-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol has a molecular weight of 608.75 g/mol, XLogP of 9.53, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol is sourced from PubChem (CID 22033158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).