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

C31H40F6OS2 — CID 22033275

IUPAC3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene
SMILESCOc1ccc2c(c1)SCC(C)(c1ccc(F)cc1)C2CCCCCCCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C31H40F6OS2/c1-29(23-12-14-24(32)15-13-23)22-40-28-21-25(38-2)16-17-26(28)27(29)11-8-6-4-3-5-7-9-19-39-20-10-18-30(33,34)31(35,36)37/h12-17,21,27H,3-11,18-20,22H2,1-2H3
InChIKeyHYZBDPOWGVBAQT-UHFFFAOYSA-N
MW606.78 g/mol
LogP10.81
Rot. Bonds16

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

3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene (PubChem CID 22033275) has the molecular formula C31H40F6OS2 and a molecular weight of 606.78 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene
PubChem CID22033275
Molecular FormulaC31H40F6OS2
Molecular Weight606.78 g/mol
Exact Mass606.24
IUPAC Name3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene
SMILESCOc1ccc2c(c1)SCC(C)(c1ccc(F)cc1)C2CCCCCCCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C31H40F6OS2/c1-29(23-12-14-24(32)15-13-23)22-40-28-21-25(38-2)16-17-26(28)27(29)11-8-6-4-3-5-7-9-19-39-20-10-18-30(33,34)31(35,36)37/h12-17,21,27H,3-11,18-20,22H2,1-2H3
InChIKeyHYZBDPOWGVBAQT-UHFFFAOYSA-N
XLogP10.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.78
LogP ≤ 510.81
H-Bond Donors ≤ 50
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)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene?
The IUPAC name of 3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene (CID 22033275) is 3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene.
What is the SMILES notation for 3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene?
The canonical SMILES for 3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene is COc1ccc2c(c1)SCC(C)(c1ccc(F)cc1)C2CCCCCCCCCSCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene?
The InChIKey is HYZBDPOWGVBAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F6OS2/c1-29(23-12-14-24(32)15-13-23)22-40-28-21-25(38-2)16-17-26(28)27(29)11-8-6-4-3-5-7-9-19-39-20-10-18-30(33,34)31(35,36)37/h12-17,21,27H,3-11,18-20,22H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene?
3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene has a molecular weight of 606.78 g/mol, XLogP of 10.81, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene is sourced from PubChem (CID 22033275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).