5-sulfanylpentanoic acid

• ChemBase ID: 238897
• Molecular Formular: C5H10O2S
• Molecular Mass: 134.1967
• Monoisotopic Mass: 134.04015056
• SMILES: C(=O)(O)CCCCS
• Canonical SMILES: SCCCCC(=O)O
• InChI: InChI=1S/C5H10O2S/c6-5(7)3-1-2-4-8/h8H,1-4H2,(H,6,7)
• InChIKey: GCIZMJUHGHGRNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-sulfanylpentanoic acid
• IUPAC Traditional name: 5-sulfanylpentanoic acid
• Synonyms: 5-sulfanylpentanoic acid

Database IDs

• MDL Number: MFCD14642001
• PubChem SID: 164294807
• PubChem CID: 10909614

CALCULATED PROPERTIES

• Acid pKa: 4.823382
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.42201528
• LogD (pH = 7.4): -1.3514878
• Log P: 1.1810182
• Molar Refractivity: 34.4299 cm^3
• Polarizability: 13.535725 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.816

Product Information

• Purity: 95%