3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-2,4-dihydrothiochromene

C32H42F6OS2 — CID 22033242

IUPAC3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-2,4-dihydrothiochromene
SMILESCOc1ccc2c(c1)SCC(C)(c1ccc(F)cc1)C2CCCCCCCCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C32H42F6OS2/c1-30(24-13-15-25(33)16-14-24)23-41-29-22-26(39-2)17-18-27(29)28(30)12-9-7-5-3-4-6-8-10-20-40-21-11-19-31(34,35)32(36,37)38/h13-18,22,28H,3-12,19-21,23H2,1-2H3
InChIKeyBZDXDJRYJDIISQ-UHFFFAOYSA-N
MW620.81 g/mol
LogP11.20
Rot. Bonds17

About 3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-2,4-dihydrothiochromene

3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-2,4-dihydrothiochromene (PubChem CID 22033242) has the molecular formula C32H42F6OS2 and a molecular weight of 620.81 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-2,4-dihydrothiochromene.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-2,4-dihydrothiochromene
PubChem CID22033242
Molecular FormulaC32H42F6OS2
Molecular Weight620.81 g/mol
Exact Mass620.26
IUPAC Name3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-2,4-dihydrothiochromene
SMILESCOc1ccc2c(c1)SCC(C)(c1ccc(F)cc1)C2CCCCCCCCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C32H42F6OS2/c1-30(24-13-15-25(33)16-14-24)23-41-29-22-26(39-2)17-18-27(29)28(30)12-9-7-5-3-4-6-8-10-20-40-21-11-19-31(34,35)32(36,37)38/h13-18,22,28H,3-12,19-21,23H2,1-2H3
InChIKeyBZDXDJRYJDIISQ-UHFFFAOYSA-N
XLogP11.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.81
LogP ≤ 511.20
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-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-2,4-dihydrothiochromene?
The IUPAC name of 3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-2,4-dihydrothiochromene (CID 22033242) is 3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-2,4-dihydrothiochromene.
What is the SMILES notation for 3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-2,4-dihydrothiochromene?
The canonical SMILES for 3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-2,4-dihydrothiochromene is COc1ccc2c(c1)SCC(C)(c1ccc(F)cc1)C2CCCCCCCCCCSCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-2,4-dihydrothiochromene?
The InChIKey is BZDXDJRYJDIISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F6OS2/c1-30(24-13-15-25(33)16-14-24)23-41-29-22-26(39-2)17-18-27(29)28(30)12-9-7-5-3-4-6-8-10-20-40-21-11-19-31(34,35)32(36,37)38/h13-18,22,28H,3-12,19-21,23H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-2,4-dihydrothiochromene?
3-(4-fluorophenyl)-7-methoxy-3-methyl-4-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-2,4-dihydrothiochromene has a molecular weight of 620.81 g/mol, XLogP of 11.20, 17 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-[10-(4,4,5,5,5-pentafluoropentylsulfanyl)decyl]-2,4-dihydrothiochromene is sourced from PubChem (CID 22033242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).