2-(2-benzylsulfanyl-5-chlorophenyl)-2,2-difluoroethanol

C15H13ClF2OS — CID 167519136

IUPAC2-(2-benzylsulfanyl-5-chlorophenyl)-2,2-difluoroethanol
SMILESOCC(F)(F)c1cc(Cl)ccc1SCc1ccccc1
InChIInChI=1S/C15H13ClF2OS/c16-12-6-7-14(13(8-12)15(17,18)10-19)20-9-11-4-2-1-3-5-11/h1-8,19H,9-10H2
InChIKeyNLPXPNFXLBSZFG-UHFFFAOYSA-N
MW314.78 g/mol
LogP4.72
Rot. Bonds5

About 2-(2-benzylsulfanyl-5-chlorophenyl)-2,2-difluoroethanol

2-(2-benzylsulfanyl-5-chlorophenyl)-2,2-difluoroethanol (PubChem CID 167519136) has the molecular formula C15H13ClF2OS and a molecular weight of 314.78 g/mol. Its IUPAC name is 2-(2-benzylsulfanyl-5-chlorophenyl)-2,2-difluoroethanol.

Molecular Properties

Compound Name2-(2-benzylsulfanyl-5-chlorophenyl)-2,2-difluoroethanol
PubChem CID167519136
Molecular FormulaC15H13ClF2OS
Molecular Weight314.78 g/mol
Exact Mass314.03
IUPAC Name2-(2-benzylsulfanyl-5-chlorophenyl)-2,2-difluoroethanol
SMILESOCC(F)(F)c1cc(Cl)ccc1SCc1ccccc1
InChIInChI=1S/C15H13ClF2OS/c16-12-6-7-14(13(8-12)15(17,18)10-19)20-9-11-4-2-1-3-5-11/h1-8,19H,9-10H2
InChIKeyNLPXPNFXLBSZFG-UHFFFAOYSA-N
XLogP4.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanyl-5-chlorophenyl)-2,2-difluoroethanol?
The IUPAC name of 2-(2-benzylsulfanyl-5-chlorophenyl)-2,2-difluoroethanol (CID 167519136) is 2-(2-benzylsulfanyl-5-chlorophenyl)-2,2-difluoroethanol.
What is the SMILES notation for 2-(2-benzylsulfanyl-5-chlorophenyl)-2,2-difluoroethanol?
The canonical SMILES for 2-(2-benzylsulfanyl-5-chlorophenyl)-2,2-difluoroethanol is OCC(F)(F)c1cc(Cl)ccc1SCc1ccccc1.
What is the InChIKey of 2-(2-benzylsulfanyl-5-chlorophenyl)-2,2-difluoroethanol?
The InChIKey is NLPXPNFXLBSZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2OS/c16-12-6-7-14(13(8-12)15(17,18)10-19)20-9-11-4-2-1-3-5-11/h1-8,19H,9-10H2.
What are the key properties of 2-(2-benzylsulfanyl-5-chlorophenyl)-2,2-difluoroethanol?
2-(2-benzylsulfanyl-5-chlorophenyl)-2,2-difluoroethanol has a molecular weight of 314.78 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanyl-5-chlorophenyl)-2,2-difluoroethanol is sourced from PubChem (CID 167519136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).