4-(methylsulfanyl)-2-(thiophene-2-sulfonamido)butanoic acid

• ChemBase ID: 14473
• Molecular Formular: C9H13NO4S3
• Molecular Mass: 295.39882
• Monoisotopic Mass: 295.0006709
• SMILES: c1(S(=O)(=O)NC(CCSC)C(=O)O)cccs1
• Canonical SMILES: CSCCC(C(=O)O)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C9H13NO4S3/c1-15-6-4-7(9(11)12)10-17(13,14)8-3-2-5-16-8/h2-3,5,7,10H,4,6H2,1H3,(H,11,12)
• InChIKey: STIVWJFLTMFQAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-2-(thiophene-2-sulfonamido)butanoic acid
• IUPAC Traditional name: 4-(methylsulfanyl)-2-(thiophene-2-sulfonamido)butanoic acid
• Synonyms: 4-Methylsulfanyl-2-(thiophene-2-sulfonylamino)-butyric acid

Database IDs

• MDL Number: MFCD02329892
• PubChem SID: 160977780
• PubChem CID: 2908299

CALCULATED PROPERTIES

• Acid pKa: 3.3759568
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.66317326
• LogD (pH = 7.4): -1.9765103
• Log P: 1.4475665
• Molar Refractivity: 67.0455 cm^3
• Polarizability: 27.23488 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false