ethyl 3-amino-4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate

• ChemBase ID: 32937
• Molecular Formular: C9H10N2O2S2
• Molecular Mass: 242.3179
• Monoisotopic Mass: 242.01836957
• SMILES: c1(sc(c(c1N)C#N)SC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(c(c1N)C#N)SC
• InChI: InChI=1S/C9H10N2O2S2/c1-3-13-8(12)7-6(11)5(4-10)9(14-2)15-7/h3,11H2,1-2H3
• InChIKey: BMYKQPLSSCCDQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate
• Synonyms: ethyl 3-amino-4-cyano-5-(methylthio)thiophene-2-carboxylate; Ethyl 3-amino-4-cyano-5-(methylthio)-thiophene-2-carboxylate

Database IDs

• CAS Number: 116170-90-2
• MDL Number: MFCD00085050
• PubChem SID: 160996244
• PubChem CID: 474798

CALCULATED PROPERTIES

• Acid pKa: 18.902357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7177954
• LogD (pH = 7.4): 2.7177954
• Log P: 2.7177954
• Molar Refractivity: 62.0626 cm^3
• Polarizability: 23.206186 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%