2-(ethylsulfanyl)-3-methylbutanoic acid

• ChemBase ID: 269199
• Molecular Formular: C7H14O2S
• Molecular Mass: 162.24986
• Monoisotopic Mass: 162.07145069
• SMILES: C(=O)(C(SCC)C(C)C)O
• Canonical SMILES: CCSC(C(=O)O)C(C)C
• InChI: InChI=1S/C7H14O2S/c1-4-10-6(5(2)3)7(8)9/h5-6H,4H2,1-3H3,(H,8,9)
• InChIKey: ZKDBUJGDZNEGSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(ethylsulfanyl)-3-methylbutanoic acid
• Synonyms: 2-(ethylsulfanyl)-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD11136006
• PubChem SID: 164325109
• PubChem CID: 43188404

CALCULATED PROPERTIES

• Acid pKa: 4.7185154
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2523367
• LogD (pH = 7.4): -0.52523726
• Log P: 2.0995183
• Molar Refractivity: 43.4112 cm^3
• Polarizability: 17.210688 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.972

Product Information

• Purity: 95%