4-sulfanylpentanoic acid

• ChemBase ID: 246812
• Molecular Formular: C5H10O2S
• Molecular Mass: 134.1967
• Monoisotopic Mass: 134.04015056
• SMILES: C(=O)(CCC(S)C)O
• Canonical SMILES: CC(CCC(=O)O)S
• InChI: InChI=1S/C5H10O2S/c1-4(8)2-3-5(6)7/h4,8H,2-3H2,1H3,(H,6,7)
• InChIKey: NEAFWRKPYYJETG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfanylpentanoic acid
• IUPAC Traditional name: 4-sulfanylpentanoic acid
• Synonyms: 4-sulfanylpentanoic acid

Database IDs

• MDL Number: MFCD09817637
• PubChem SID: 164302722
• PubChem CID: 15227886

CALCULATED PROPERTIES

• Acid pKa: 4.8170834
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.2850413
• LogD (pH = 7.4): -1.4890751
• Log P: 1.0492467
• Molar Refractivity: 34.2969 cm^3
• Polarizability: 13.536682 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.856

Product Information

• Purity: 95%