2-Thiomethyl-3-Phenylpropanoic Acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Phenylpropanoic acids

Organic compounds

Phenylpropanoids and polyketides

Phenylpropanoic acids

Calculated Property

kind Value Source
logP 2.39 ALOGPS
logS -2.9 ALOGPS
Water Solubility 2.80e-01 g/l ALOGPS
logP 2.57 ChemAxon
IUPAC Name (2S)-2-benzyl-3-sulfanylpropanoic acid ChemAxon
Traditional IUPAC Name (2S)-2-benzyl-3-sulfanylpropanoic acid ChemAxon
Molecular Weight 196.266 ChemAxon
Monoisotopic Weight 196.055800318 ChemAxon
SMILES [H][C@](CS)(CC1=CC=CC=C1)C(O)=O ChemAxon
Molecular Formula C10H12O2S ChemAxon
InChI InChI=1S/C10H12O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,11,12)/t9-/m1/s1 ChemAxon
InChIKey InChIKey=ZUEBVBPVXLQMQR-SECBINFHSA-N ChemAxon
Polar Surface Area (PSA) 37.3 ChemAxon
Refractivity 54.34 ChemAxon
Polarizability 20.6 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 4.63 ChemAxon
pKa (strongest basic) -9.6 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Neutrophil collagenase : in Human