2-[(3-methylbut-2-en-1-yl)sulfanyl]benzoic acid

• ChemBase ID: 278594
• Molecular Formular: C12H14O2S
• Molecular Mass: 222.30336
• Monoisotopic Mass: 222.07145069
• SMILES: c1(C(=O)O)c(SCC=C(C)C)cccc1
• Canonical SMILES: CC(=CCSc1ccccc1C(=O)O)C
• InChI: InChI=1S/C12H14O2S/c1-9(2)7-8-15-11-6-4-3-5-10(11)12(13)14/h3-7H,8H2,1-2H3,(H,13,14)
• InChIKey: OVBFVTKTEZWJIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methylbut-2-en-1-yl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(3-methylbut-2-en-1-yl)sulfanyl]benzoic acid
• Synonyms: 2-[(3-methylbut-2-en-1-yl)sulfanyl]benzoic acid

Database IDs

• MDL Number: MFCD11127705
• PubChem SID: 164334504
• PubChem CID: 28369768

CALCULATED PROPERTIES

• Acid pKa: 3.4055033
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4342035
• LogD (pH = 7.4): 0.11499589
• Log P: 3.516514
• Molar Refractivity: 65.2405 cm^3
• Polarizability: 24.665659 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 3.51

Product Information

• Purity: 95%