2-[(2-methylpropyl)sulfanyl]acetic acid

• ChemBase ID: 257781
• Molecular Formular: C6H12O2S
• Molecular Mass: 148.22328
• Monoisotopic Mass: 148.05580062
• SMILES: C(=O)(O)CSCC(C)C
• Canonical SMILES: CC(CSCC(=O)O)C
• InChI: InChI=1S/C6H12O2S/c1-5(2)3-9-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
• InChIKey: LVFVEZIBIWUEBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylpropyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(2-methylpropyl)sulfanyl]acetic acid
• Synonyms: (isobutylthio)acetic acid

Database IDs

• MDL Number: MFCD08445180
• PubChem SID: 164313691
• PubChem CID: 560595

CALCULATED PROPERTIES

• Acid pKa: 4.7056866
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6725648
• LogD (pH = 7.4): -1.1051888
• Log P: 1.5307541
• Molar Refractivity: 38.9173 cm^3
• Polarizability: 15.375559 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.663

Product Information

• Purity: 95%