5-(methylsulfanyl)pentanoic acid

• ChemBase ID: 278083
• Molecular Formular: C6H12O2S
• Molecular Mass: 148.22328
• Monoisotopic Mass: 148.05580062
• SMILES: C(=O)(O)CCCCSC
• Canonical SMILES: CSCCCCC(=O)O
• InChI: InChI=1S/C6H12O2S/c1-9-5-3-2-4-6(7)8/h2-5H2,1H3,(H,7,8)
• InChIKey: ANODPCBOJOJJDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methylsulfanyl)pentanoic acid
• IUPAC Traditional name: 5-(methylsulfanyl)pentanoic acid
• Synonyms: 5-(methylsulfanyl)pentanoic acid

Database IDs

• MDL Number: MFCD12823554
• PubChem SID: 164333993
• PubChem CID: 21114140

CALCULATED PROPERTIES

• Acid pKa: 4.8826213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.85729104
• LogD (pH = 7.4): -0.9103612
• Log P: 1.5680275
• Molar Refractivity: 39.0809 cm^3
• Polarizability: 15.371195 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.012

Product Information

• Purity: 95%