3-amino-5-(methylsulfanyl)-4-(propane-2-sulfonyl)thiophene-2-carboxylic acid

• ChemBase ID: 82502
• Molecular Formular: C9H13NO4S3
• Molecular Mass: 295.39882
• Monoisotopic Mass: 295.0006709
• SMILES: S(=O)(=O)(c1c(sc(c1N)C(=O)O)SC)C(C)C
• Canonical SMILES: CSc1sc(c(c1S(=O)(=O)C(C)C)N)C(=O)O
• InChI: InChI=1S/C9H13NO4S3/c1-4(2)17(13,14)7-5(10)6(8(11)12)16-9(7)15-3/h4H,10H2,1-3H3,(H,11,12)
• InChIKey: CBSGDFVNKZTRRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(methylsulfanyl)-4-(propane-2-sulfonyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-amino-5-(methylsulfanyl)-4-(propane-2-sulfonyl)thiophene-2-carboxylic acid
• Synonyms: 3-amino-4-(isopropylsulphonyl)-5-(methylthio)thiophene-2-carboxylic acid; 3-amino-4-(isopropylsulfonyl)-5-(methylthio)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 175202-08-1
• MDL Number: MFCD00067981
• PubChem SID: 162069621
• PubChem CID: 2778661

CALCULATED PROPERTIES

• Acid pKa: 4.047414
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6130503
• LogD (pH = 7.4): -1.054179
• Log P: 2.0770671
• Molar Refractivity: 69.8283 cm^3
• Polarizability: 27.2164 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%