3-(3,4-difluorophenyl)sulfanylpropanoic acid

C9H8F2O2S — CID 4962867

IUPAC3-(3,4-difluorophenyl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1ccc(F)c(F)c1
InChIInChI=1S/C9H8F2O2S/c10-7-2-1-6(5-8(7)11)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
InChIKeyOVLZSACZPZEUGH-UHFFFAOYSA-N
MW218.22 g/mol
LogP2.53
Rot. Bonds4

About 3-(3,4-difluorophenyl)sulfanylpropanoic acid

3-(3,4-difluorophenyl)sulfanylpropanoic acid (PubChem CID 4962867) has the molecular formula C9H8F2O2S and a molecular weight of 218.22 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfanylpropanoic acid
PubChem CID4962867
Molecular FormulaC9H8F2O2S
Molecular Weight218.22 g/mol
Exact Mass218.02
IUPAC Name3-(3,4-difluorophenyl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1ccc(F)c(F)c1
InChIInChI=1S/C9H8F2O2S/c10-7-2-1-6(5-8(7)11)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
InChIKeyOVLZSACZPZEUGH-UHFFFAOYSA-N
XLogP2.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3,4-difluorophenyl)sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(3,4-difluorophenyl)sulfanylpropanoic acid (CID 4962867) is 3-(3,4-difluorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfanylpropanoic acid is O=C(O)CCSc1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfanylpropanoic acid?
The InChIKey is OVLZSACZPZEUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O2S/c10-7-2-1-6(5-8(7)11)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13).
What are the key properties of 3-(3,4-difluorophenyl)sulfanylpropanoic acid?
3-(3,4-difluorophenyl)sulfanylpropanoic acid has a molecular weight of 218.22 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 4962867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).