6-[2-[2-(3-chlorophenyl)sulfanylphenyl]ethyl]-2,3-difluorophenol

C20H15ClF2OS — CID 58192674

IUPAC6-[2-[2-(3-chlorophenyl)sulfanylphenyl]ethyl]-2,3-difluorophenol
SMILESOc1c(CCc2ccccc2Sc2cccc(Cl)c2)ccc(F)c1F
InChIInChI=1S/C20H15ClF2OS/c21-15-5-3-6-16(12-15)25-18-7-2-1-4-13(18)8-9-14-10-11-17(22)19(23)20(14)24/h1-7,10-12,24H,8-9H2
InChIKeyKTSCQILWVIWAFJ-UHFFFAOYSA-N
MW376.86 g/mol
LogP6.26
Rot. Bonds5

About 6-[2-[2-(3-chlorophenyl)sulfanylphenyl]ethyl]-2,3-difluorophenol

6-[2-[2-(3-chlorophenyl)sulfanylphenyl]ethyl]-2,3-difluorophenol (PubChem CID 58192674) has the molecular formula C20H15ClF2OS and a molecular weight of 376.86 g/mol. Its IUPAC name is 6-[2-[2-(3-chlorophenyl)sulfanylphenyl]ethyl]-2,3-difluorophenol.

Molecular Properties

Compound Name6-[2-[2-(3-chlorophenyl)sulfanylphenyl]ethyl]-2,3-difluorophenol
PubChem CID58192674
Molecular FormulaC20H15ClF2OS
Molecular Weight376.86 g/mol
Exact Mass376.05
IUPAC Name6-[2-[2-(3-chlorophenyl)sulfanylphenyl]ethyl]-2,3-difluorophenol
SMILESOc1c(CCc2ccccc2Sc2cccc(Cl)c2)ccc(F)c1F
InChIInChI=1S/C20H15ClF2OS/c21-15-5-3-6-16(12-15)25-18-7-2-1-4-13(18)8-9-14-10-11-17(22)19(23)20(14)24/h1-7,10-12,24H,8-9H2
InChIKeyKTSCQILWVIWAFJ-UHFFFAOYSA-N
XLogP6.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.86
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(3-chlorophenyl)sulfanylphenyl]ethyl]-2,3-difluorophenol?
The IUPAC name of 6-[2-[2-(3-chlorophenyl)sulfanylphenyl]ethyl]-2,3-difluorophenol (CID 58192674) is 6-[2-[2-(3-chlorophenyl)sulfanylphenyl]ethyl]-2,3-difluorophenol.
What is the SMILES notation for 6-[2-[2-(3-chlorophenyl)sulfanylphenyl]ethyl]-2,3-difluorophenol?
The canonical SMILES for 6-[2-[2-(3-chlorophenyl)sulfanylphenyl]ethyl]-2,3-difluorophenol is Oc1c(CCc2ccccc2Sc2cccc(Cl)c2)ccc(F)c1F.
What is the InChIKey of 6-[2-[2-(3-chlorophenyl)sulfanylphenyl]ethyl]-2,3-difluorophenol?
The InChIKey is KTSCQILWVIWAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2OS/c21-15-5-3-6-16(12-15)25-18-7-2-1-4-13(18)8-9-14-10-11-17(22)19(23)20(14)24/h1-7,10-12,24H,8-9H2.
What are the key properties of 6-[2-[2-(3-chlorophenyl)sulfanylphenyl]ethyl]-2,3-difluorophenol?
6-[2-[2-(3-chlorophenyl)sulfanylphenyl]ethyl]-2,3-difluorophenol has a molecular weight of 376.86 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(3-chlorophenyl)sulfanylphenyl]ethyl]-2,3-difluorophenol is sourced from PubChem (CID 58192674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).