3-(thiophen-3-ylsulfanyl)thiophene-2-carboxylic acid

• ChemBase ID: 198847
• Molecular Formular: C9H6O2S3
• Molecular Mass: 242.33774
• Monoisotopic Mass: 241.95299243
• SMILES: c1(c(Sc2ccsc2)ccs1)C(=O)O
• Canonical SMILES: OC(=O)c1sccc1Sc1cscc1
• InChI: InChI=1S/C9H6O2S3/c10-9(11)8-7(2-4-13-8)14-6-1-3-12-5-6/h1-5H,(H,10,11)
• InChIKey: UEECKQCCLNWFEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-3-ylsulfanyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(thiophen-3-ylsulfanyl)thiophene-2-carboxylic acid

Database IDs

• PubChem SID: 164254757
• PubChem CID: 907881

CALCULATED PROPERTIES

• Acid pKa: 3.2567933
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2891253
• LogD (pH = 7.4): 0.07800187
• Log P: 3.5129015
• Molar Refractivity: 59.994 cm^3
• Polarizability: 22.702282 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds