3-[(thiophen-2-ylsulfanyl)methyl]benzoic acid

• ChemBase ID: 101615
• Molecular Formular: C12H10O2S2
• Molecular Mass: 250.3366
• Monoisotopic Mass: 250.01222156
• SMILES: c1(sccc1)SCc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)CSc1cccs1
• InChI: InChI=1S/C12H10O2S2/c13-12(14)10-4-1-3-9(7-10)8-16-11-5-2-6-15-11/h1-7H,8H2,(H,13,14)
• InChIKey: WSMPZJFCOIZVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(thiophen-2-ylsulfanyl)methyl]benzoic acid
• IUPAC Traditional name: 3-[(thiophen-2-ylsulfanyl)methyl]benzoic acid
• Synonyms: 3-[(2-thienylthio)methyl]benzoic acid

Database IDs

• CAS Number: 845266-20-8
• MDL Number: MFCD01763860
• PubChem SID: 162088258
• PubChem CID: 2819674

CALCULATED PROPERTIES

• Acid pKa: 4.0351043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3503697
• LogD (pH = 7.4): 0.687589
• Log P: 3.826179
• Molar Refractivity: 67.0006 cm^3
• Polarizability: 25.803057 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%