(2S)-4-methyl-2-(sulfanylmethyl)pentanoic acid

• ChemBase ID: 2705
• Molecular Formular: C7H14O2S
• Molecular Mass: 162.24986
• Monoisotopic Mass: 162.07145069
• SMILES: C(=O)(O)[C@@H](CS)CC(C)C
• Canonical SMILES: SC[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C7H14O2S/c1-5(2)3-6(4-10)7(8)9/h5-6,10H,3-4H2,1-2H3,(H,8,9)/t6-/m1/s1
• InChIKey: GCTDRFXPPSVRRP-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-(sulfanylmethyl)pentanoic acid
• IUPAC Traditional name: (2S)-4-methyl-2-(sulfanylmethyl)pentanoic acid
• Synonyms: 2-(Thiomethylene)-4-Methylpentanoic Acid

Database IDs

• PubChem SID: 160966154; 46508909
• PubChem CID: 17754166

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.909536
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4777058
• LogD (pH = 7.4): -0.2876027
• Log P: 2.1669312
• Molar Refractivity: 43.399 cm^3
• Polarizability: 17.201256 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.1
• LOG S: -1.95
• Solubility (Water): 1.80e+00 g/l

DETAILS

DrugBank - DB02996

Drug information: experimental