2-(propylsulfanyl)acetic acid

• ChemBase ID: 33573
• Molecular Formular: C5H10O2S
• Molecular Mass: 134.1967
• Monoisotopic Mass: 134.04015056
• SMILES: C(=O)(O)CSCCC
• Canonical SMILES: CCCSCC(=O)O
• InChI: InChI=1S/C5H10O2S/c1-2-3-8-4-5(6)7/h2-4H2,1H3,(H,6,7)
• InChIKey: ZLAIUYZHCQJJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propylsulfanyl)acetic acid
• IUPAC Traditional name: (propylsulfanyl)acetic acid
• Synonyms: 2-(propylsulfanyl)acetic acid; (Propylthio)acetic acid

Database IDs

• CAS Number: 20600-60-6
• MDL Number: MFCD08445086
• PubChem SID: 160996880
• PubChem CID: 55672

CALCULATED PROPERTIES

• Acid pKa: 4.618606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23174547
• LogD (pH = 7.4): -1.5449572
• Log P: 1.1657813
• Molar Refractivity: 34.4457 cm^3
• Polarizability: 13.544188 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 41°C
• Hydrophobicity(logP): 1.264

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%