2-[(thiophen-3-ylmethyl)sulfanyl]benzoic acid

• ChemBase ID: 250394
• Molecular Formular: C12H10O2S2
• Molecular Mass: 250.3366
• Monoisotopic Mass: 250.01222156
• SMILES: c1(C(=O)O)c(SCc2cscc2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1SCc1ccsc1
• InChI: InChI=1S/C12H10O2S2/c13-12(14)10-3-1-2-4-11(10)16-8-9-5-6-15-7-9/h1-7H,8H2,(H,13,14)
• InChIKey: ZNSHPJTYGIZOKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(thiophen-3-ylmethyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(thiophen-3-ylmethyl)sulfanyl]benzoic acid
• Synonyms: 2-[(thien-3-ylmethyl)thio]benzoic acid

Database IDs

• MDL Number: MFCD07345527
• PubChem SID: 164306304
• PubChem CID: 7131037

CALCULATED PROPERTIES

• Acid pKa: 3.4041312
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5765599
• LogD (pH = 7.4): 0.25831515
• Log P: 3.660183
• Molar Refractivity: 67.8407 cm^3
• Polarizability: 25.792027 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 3.022

Product Information

• Purity: 95%