3-[(carbamoylmethyl)sulfanyl]thiophene-2-carboxylic acid

• ChemBase ID: 39996
• Molecular Formular: C7H7NO3S2
• Molecular Mass: 217.26538
• Monoisotopic Mass: 216.98673509
• SMILES: c1(c(ccs1)SCC(=O)N)C(=O)O
• Canonical SMILES: NC(=O)CSc1ccsc1C(=O)O
• InChI: InChI=1S/C7H7NO3S2/c8-5(9)3-13-4-1-2-12-6(4)7(10)11/h1-2H,3H2,(H2,8,9)(H,10,11)
• InChIKey: NZKRWGPDXLOBQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(carbamoylmethyl)sulfanyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-[(carbamoylmethyl)sulfanyl]thiophene-2-carboxylic acid
• Synonyms: 3-[(2-Amino-2-oxoethyl)sulfanyl]-2-thiophenecarboxylic acid

Database IDs

• MDL Number: MFCD00663911
• PubChem SID: 161003303
• PubChem CID: 2766963

CALCULATED PROPERTIES

• Acid pKa: 3.2699907
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6796608
• LogD (pH = 7.4): -2.9006517
• Log P: 0.53163403
• Molar Refractivity: 51.0174 cm^3
• Polarizability: 19.428802 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 235 °C; 231-235°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%