4-cyano-5-(methylsulfanyl)thiophene-2-carboxylic acid

• ChemBase ID: 32939
• Molecular Formular: C7H5NO2S2
• Molecular Mass: 199.2501
• Monoisotopic Mass: 198.97617041
• SMILES: c1(cc(c(s1)SC)C#N)C(=O)O
• Canonical SMILES: CSc1sc(cc1C#N)C(=O)O
• InChI: InChI=1S/C7H5NO2S2/c1-11-7-4(3-8)2-5(12-7)6(9)10/h2H,1H3,(H,9,10)
• InChIKey: YRDBBAGWMJGPKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-5-(methylsulfanyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 4-cyano-5-(methylsulfanyl)thiophene-2-carboxylic acid
• Synonyms: 4-Cyano-5-methylsulfanylthiophene-2-carboxylic acid

Database IDs

• CAS Number: 116170-85-5
• MDL Number: MFCD12026743
• PubChem SID: 160996246
• PubChem CID: 45594312

CALCULATED PROPERTIES

• Acid pKa: 3.3224213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.032462664
• LogD (pH = 7.4): -1.2272353
• Log P: 2.1940193
• Molar Refractivity: 47.8445 cm^3
• Polarizability: 18.176569 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%; 95%