2-[(thiophen-2-ylmethyl)sulfanyl]benzoic acid

• ChemBase ID: 248975
• Molecular Formular: C12H10O2S2
• Molecular Mass: 250.3366
• Monoisotopic Mass: 250.01222156
• SMILES: c1(C(=O)O)c(SCc2sccc2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1SCc1cccs1
• InChI: InChI=1S/C12H10O2S2/c13-12(14)10-5-1-2-6-11(10)16-8-9-4-3-7-15-9/h1-7H,8H2,(H,13,14)
• InChIKey: VNEMIQPVWXWVOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(thiophen-2-ylmethyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(thiophen-2-ylmethyl)sulfanyl]benzoic acid
• Synonyms: 2-[(thien-2-ylmethyl)thio]benzoic acid

Database IDs

• CAS Number: 3759-75-9
• MDL Number: MFCD06655600
• PubChem SID: 164304885
• PubChem CID: 4962167

CALCULATED PROPERTIES

• Acid pKa: 3.4024045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.707348
• LogD (pH = 7.4): 0.39031574
• Log P: 3.7926223
• Molar Refractivity: 67.7788 cm^3
• Polarizability: 25.794403 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 3.022

Product Information

• Purity: 95%