3-(methylsulfanyl)pentanoic acid

• ChemBase ID: 242696
• Molecular Formular: C6H12O2S
• Molecular Mass: 148.22328
• Monoisotopic Mass: 148.05580062
• SMILES: C(=O)(CC(SC)CC)O
• Canonical SMILES: CCC(CC(=O)O)SC
• InChI: InChI=1S/C6H12O2S/c1-3-5(9-2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
• InChIKey: OPEITBWCEQGRJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)pentanoic acid
• IUPAC Traditional name: 3-(methylsulfanyl)pentanoic acid
• Synonyms: 3-(methylsulfanyl)pentanoic acid

Database IDs

• MDL Number: MFCD17288057
• PubChem SID: 164298606
• PubChem CID: 57274283

CALCULATED PROPERTIES

• Acid pKa: 4.8608932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.94181967
• LogD (pH = 7.4): -0.82796526
• Log P: 1.670117
• Molar Refractivity: 38.7169 cm^3
• Polarizability: 15.372407 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.276

Product Information

• Purity: 95%