3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid

C13H14F2O2S — CID 117433647

IUPAC3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid
SMILESCSc1cc(F)c(C(CC(=O)O)C2CC2)cc1F
InChIInChI=1S/C13H14F2O2S/c1-18-12-6-10(14)9(4-11(12)15)8(5-13(16)17)7-2-3-7/h4,6-8H,2-3,5H2,1H3,(H,16,17)
InChIKeyMKYVJEGURVNYAC-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.65
Rot. Bonds5

About 3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid

3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid (PubChem CID 117433647) has the molecular formula C13H14F2O2S and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid
PubChem CID117433647
Molecular FormulaC13H14F2O2S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid
SMILESCSc1cc(F)c(C(CC(=O)O)C2CC2)cc1F
InChIInChI=1S/C13H14F2O2S/c1-18-12-6-10(14)9(4-11(12)15)8(5-13(16)17)7-2-3-7/h4,6-8H,2-3,5H2,1H3,(H,16,17)
InChIKeyMKYVJEGURVNYAC-UHFFFAOYSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-cyclopropyl-3-(5-ethyl-2,4-difluorophenyl)propanoic acid
CID 117388767
3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid
CID 117389246
3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
CID 117477676
3-cyclopropyl-3-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)propanoic acid
CID 117420226
3-cyclopropyl-3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)propanoic acid
CID 117457873
3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid
CID 117107877
4-(2-carboxy-1-cyclopropylethyl)-2,3,6-trifluorobenzoic acid
CID 117465468
3-cyclopropyl-3-(4-fluoro-2-methoxy-5-methylphenyl)propanoic acid
CID 117383658
3-cyclopropyl-3-(4-ethoxy-2-fluorophenyl)propanoic acid
CID 117383667
3-cyclopropyl-3-(2-fluoro-3,5-dimethylphenyl)propanoic acid
CID 117344917
3-cyclopropyl-3-(2-fluoro-3-hydroxy-5-methylphenyl)propanoic acid
CID 117348794
3-cyclopropyl-3-[2,3-difluoro-5-(fluoromethyl)phenyl]propanoic acid
CID 117398801

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid (CID 117433647) is 3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid is CSc1cc(F)c(C(CC(=O)O)C2CC2)cc1F.
What is the InChIKey of 3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid?
The InChIKey is MKYVJEGURVNYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O2S/c1-18-12-6-10(14)9(4-11(12)15)8(5-13(16)17)7-2-3-7/h4,6-8H,2-3,5H2,1H3,(H,16,17).
What are the key properties of 3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid?
3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid has a molecular weight of 272.32 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 117433647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).