(2S)-2-benzyl-3-sulfanylpropanoic acid

• ChemBase ID: 2662
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: C(=O)(O)[C@H](Cc1ccccc1)CS
• Canonical SMILES: SC[C@H](C(=O)O)Cc1ccccc1
• 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
• InChIKey: ZUEBVBPVXLQMQR-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-benzyl-3-sulfanylpropanoic acid
• IUPAC Traditional name: (2S)-2-benzyl-3-sulfanylpropanoic acid
• Synonyms: 2-Thiomethyl-3-Phenylpropanoic Acid

Database IDs

• PubChem SID: 46505430; 160966111
• PubChem CID: 5287850

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.627278
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6427408
• LogD (pH = 7.4): -0.13489932
• Log P: 2.5691473
• Molar Refractivity: 54.3444 cm^3
• Polarizability: 21.257816 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.39
• LOG S: -2.85
• Solubility (Water): 2.80e-01 g/l

DETAILS

DrugBank - DB02953

Drug information: experimental