2-benzylsulfanyl-1,1-bis(4-fluorophenyl)ethanol

C21H18F2OS — CID 2767142

IUPAC2-benzylsulfanyl-1,1-bis(4-fluorophenyl)ethanol
SMILESOC(CSCc1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H18F2OS/c22-19-10-6-17(7-11-19)21(24,18-8-12-20(23)13-9-18)15-25-14-16-4-2-1-3-5-16/h1-13,24H,14-15H2
InChIKeyKCDNZDYWPDVINK-UHFFFAOYSA-N
MW356.44 g/mol
LogP5.13
Rot. Bonds6

About 2-benzylsulfanyl-1,1-bis(4-fluorophenyl)ethanol

2-benzylsulfanyl-1,1-bis(4-fluorophenyl)ethanol (PubChem CID 2767142) has the molecular formula C21H18F2OS and a molecular weight of 356.44 g/mol. Its IUPAC name is 2-benzylsulfanyl-1,1-bis(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-benzylsulfanyl-1,1-bis(4-fluorophenyl)ethanol
PubChem CID2767142
Molecular FormulaC21H18F2OS
Molecular Weight356.44 g/mol
Exact Mass356.10
IUPAC Name2-benzylsulfanyl-1,1-bis(4-fluorophenyl)ethanol
SMILESOC(CSCc1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H18F2OS/c22-19-10-6-17(7-11-19)21(24,18-8-12-20(23)13-9-18)15-25-14-16-4-2-1-3-5-16/h1-13,24H,14-15H2
InChIKeyKCDNZDYWPDVINK-UHFFFAOYSA-N
XLogP5.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.44
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1,1-bis(4-fluorophenyl)ethanol?
The IUPAC name of 2-benzylsulfanyl-1,1-bis(4-fluorophenyl)ethanol (CID 2767142) is 2-benzylsulfanyl-1,1-bis(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-benzylsulfanyl-1,1-bis(4-fluorophenyl)ethanol?
The canonical SMILES for 2-benzylsulfanyl-1,1-bis(4-fluorophenyl)ethanol is OC(CSCc1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-benzylsulfanyl-1,1-bis(4-fluorophenyl)ethanol?
The InChIKey is KCDNZDYWPDVINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2OS/c22-19-10-6-17(7-11-19)21(24,18-8-12-20(23)13-9-18)15-25-14-16-4-2-1-3-5-16/h1-13,24H,14-15H2.
What are the key properties of 2-benzylsulfanyl-1,1-bis(4-fluorophenyl)ethanol?
2-benzylsulfanyl-1,1-bis(4-fluorophenyl)ethanol has a molecular weight of 356.44 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1,1-bis(4-fluorophenyl)ethanol is sourced from PubChem (CID 2767142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).