3-(butylsulfanyl)propanoic acid

• ChemBase ID: 35131
• Molecular Formular: C7H14O2S
• Molecular Mass: 162.24986
• Monoisotopic Mass: 162.07145069
• SMILES: C(=O)(CCSCCCC)O
• Canonical SMILES: CCCCSCCC(=O)O
• InChI: InChI=1S/C7H14O2S/c1-2-3-5-10-6-4-7(8)9/h2-6H2,1H3,(H,8,9)
• InChIKey: TUUHTXRXGNYVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butylsulfanyl)propanoic acid
• IUPAC Traditional name: 3-(butylsulfanyl)propanoic acid
• Synonyms: 3-(n-Butylsulphanyl)propionic acid; 3-(Butylthio)propanoic acid; 3-(butylsulfanyl)propanoic acid

Database IDs

• CAS Number: 22002-73-9
• MDL Number: MFCD01571819
• PubChem SID: 160998438
• PubChem CID: 222479

CALCULATED PROPERTIES

• Acid pKa: 4.9332047
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3844006
• LogD (pH = 7.4): -0.37730202
• Log P: 2.0549185
• Molar Refractivity: 43.6477 cm^3
• Polarizability: 17.206535 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.025

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%