2-(butylsulfanyl)acetic acid

• ChemBase ID: 255451
• Molecular Formular: C6H12O2S
• Molecular Mass: 148.22328
• Monoisotopic Mass: 148.05580062
• SMILES: C(=O)(O)CSCCCC
• Canonical SMILES: CCCCSCC(=O)O
• InChI: InChI=1S/C6H12O2S/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3,(H,7,8)
• InChIKey: ILLCGAJCYFLVSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)acetic acid
• IUPAC Traditional name: (butylsulfanyl)acetic acid
• Synonyms: (butylthio)acetic acid

Database IDs

• CAS Number: 20600-61-7
• MDL Number: MFCD06208056
• PubChem SID: 164311361
• PubChem CID: 88607

CALCULATED PROPERTIES

• Acid pKa: 4.7061205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75253356
• LogD (pH = 7.4): -1.0252154
• Log P: 1.61035
• Molar Refractivity: 39.0467 cm^3
• Polarizability: 15.375477 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.793

Product Information

• Purity: 95%