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

C30H38F6OS2 — CID 22033449

IUPAC3-(4-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromen-7-ol
SMILESCC1(c2ccc(F)cc2)CSc2cc(O)ccc2C1CCCCCCCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C30H38F6OS2/c1-28(22-11-13-23(31)14-12-22)21-39-27-20-24(37)15-16-25(27)26(28)10-7-5-3-2-4-6-8-18-38-19-9-17-29(32,33)30(34,35)36/h11-16,20,26,37H,2-10,17-19,21H2,1H3
InChIKeyIHQLYHNMZFPRBJ-UHFFFAOYSA-N
MW592.76 g/mol
LogP10.51
Rot. Bonds15

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

3-(4-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromen-7-ol (PubChem CID 22033449) has the molecular formula C30H38F6OS2 and a molecular weight of 592.76 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromen-7-ol.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromen-7-ol
PubChem CID22033449
Molecular FormulaC30H38F6OS2
Molecular Weight592.76 g/mol
Exact Mass592.23
IUPAC Name3-(4-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromen-7-ol
SMILESCC1(c2ccc(F)cc2)CSc2cc(O)ccc2C1CCCCCCCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C30H38F6OS2/c1-28(22-11-13-23(31)14-12-22)21-39-27-20-24(37)15-16-25(27)26(28)10-7-5-3-2-4-6-8-18-38-19-9-17-29(32,33)30(34,35)36/h11-16,20,26,37H,2-10,17-19,21H2,1H3
InChIKeyIHQLYHNMZFPRBJ-UHFFFAOYSA-N
XLogP10.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.76
LogP ≤ 510.51
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-(4-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromen-7-ol?
The IUPAC name of 3-(4-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromen-7-ol (CID 22033449) is 3-(4-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromen-7-ol.
What is the SMILES notation for 3-(4-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromen-7-ol?
The canonical SMILES for 3-(4-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromen-7-ol is CC1(c2ccc(F)cc2)CSc2cc(O)ccc2C1CCCCCCCCCSCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-(4-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromen-7-ol?
The InChIKey is IHQLYHNMZFPRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F6OS2/c1-28(22-11-13-23(31)14-12-22)21-39-27-20-24(37)15-16-25(27)26(28)10-7-5-3-2-4-6-8-18-38-19-9-17-29(32,33)30(34,35)36/h11-16,20,26,37H,2-10,17-19,21H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromen-7-ol?
3-(4-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromen-7-ol has a molecular weight of 592.76 g/mol, XLogP of 10.51, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromen-7-ol is sourced from PubChem (CID 22033449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).