5-sulfanylpent-3-enoic acid

• ChemBase ID: 234844
• Molecular Formular: C5H8O2S
• Molecular Mass: 132.18082
• Monoisotopic Mass: 132.0245005
• SMILES: C(=O)(O)C/C=C/CS
• Canonical SMILES: OC(=O)C/C=C/CS
• InChI: InChI=1S/C5H8O2S/c6-5(7)3-1-2-4-8/h1-2,8H,3-4H2,(H,6,7)
• InChIKey: QXMGOXJETBCVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-sulfanylpent-3-enoic acid
• IUPAC Traditional name: 5-sulfanylpent-3-enoic acid
• Synonyms: 5-sulfanylpent-3-enoic acid

Database IDs

• MDL Number: MFCD19228625
• PubChem SID: 164290754
• PubChem CID: 12469142

CALCULATED PROPERTIES

• Acid pKa: 4.647245
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.06610909
• LogD (pH = 7.4): -1.7123718
• Log P: 0.975004
• Molar Refractivity: 35.3925 cm^3
• Polarizability: 13.288931 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.732

Product Information

• Purity: 95%