2-[(4-chlorophenyl)methylsulfanyl]-1,1-bis(4-fluorophenyl)ethanol

C21H17ClF2OS — CID 2767144

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-1,1-bis(4-fluorophenyl)ethanol
SMILESOC(CSCc1ccc(Cl)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H17ClF2OS/c22-18-7-1-15(2-8-18)13-26-14-21(25,16-3-9-19(23)10-4-16)17-5-11-20(24)12-6-17/h1-12,25H,13-14H2
InChIKeyAFAQXUZINPNSSS-UHFFFAOYSA-N
MW390.88 g/mol
LogP5.79
Rot. Bonds6

About 2-[(4-chlorophenyl)methylsulfanyl]-1,1-bis(4-fluorophenyl)ethanol

2-[(4-chlorophenyl)methylsulfanyl]-1,1-bis(4-fluorophenyl)ethanol (PubChem CID 2767144) has the molecular formula C21H17ClF2OS and a molecular weight of 390.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-1,1-bis(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-1,1-bis(4-fluorophenyl)ethanol
PubChem CID2767144
Molecular FormulaC21H17ClF2OS
Molecular Weight390.88 g/mol
Exact Mass390.07
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-1,1-bis(4-fluorophenyl)ethanol
SMILESOC(CSCc1ccc(Cl)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H17ClF2OS/c22-18-7-1-15(2-8-18)13-26-14-21(25,16-3-9-19(23)10-4-16)17-5-11-20(24)12-6-17/h1-12,25H,13-14H2
InChIKeyAFAQXUZINPNSSS-UHFFFAOYSA-N
XLogP5.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.88
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1,1-bis(4-fluorophenyl)ethanol?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1,1-bis(4-fluorophenyl)ethanol (CID 2767144) is 2-[(4-chlorophenyl)methylsulfanyl]-1,1-bis(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-1,1-bis(4-fluorophenyl)ethanol?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-1,1-bis(4-fluorophenyl)ethanol is OC(CSCc1ccc(Cl)cc1)(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-1,1-bis(4-fluorophenyl)ethanol?
The InChIKey is AFAQXUZINPNSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2OS/c22-18-7-1-15(2-8-18)13-26-14-21(25,16-3-9-19(23)10-4-16)17-5-11-20(24)12-6-17/h1-12,25H,13-14H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-1,1-bis(4-fluorophenyl)ethanol?
2-[(4-chlorophenyl)methylsulfanyl]-1,1-bis(4-fluorophenyl)ethanol has a molecular weight of 390.88 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-1,1-bis(4-fluorophenyl)ethanol is sourced from PubChem (CID 2767144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).