2-[(3-methylbutyl)sulfanyl]benzoic acid

• ChemBase ID: 37625
• Molecular Formular: C12H16O2S
• Molecular Mass: 224.31924
• Monoisotopic Mass: 224.08710075
• SMILES: c1(C(=O)O)c(SCCC(C)C)cccc1
• Canonical SMILES: CC(CCSc1ccccc1C(=O)O)C
• InChI: InChI=1S/C12H16O2S/c1-9(2)7-8-15-11-6-4-3-5-10(11)12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
• InChIKey: UACLGFBCPUCMFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methylbutyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(3-methylbutyl)sulfanyl]benzoic acid
• Synonyms: 2-[(3-Methylbutyl)thio]benzoic acid

Database IDs

• MDL Number: MFCD07364786
• PubChem SID: 161000932
• PubChem CID: 4777992

CALCULATED PROPERTIES

• Acid pKa: 3.4150474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.693008
• LogD (pH = 7.4): 0.36712313
• Log P: 3.766186
• Molar Refractivity: 64.5445 cm^3
• Polarizability: 24.905676 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false