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

• ChemBase ID: 32938
• Molecular Formular: C9H9NO2S2
• Molecular Mass: 227.30326
• Monoisotopic Mass: 227.00747053
• SMILES: c1(c(sc(c1)C(=O)OCC)SC)C#N
• Canonical SMILES: CCOC(=O)c1sc(c(c1)C#N)SC
• InChI: InChI=1S/C9H9NO2S2/c1-3-12-8(11)7-4-6(5-10)9(13-2)14-7/h4H,3H2,1-2H3
• InChIKey: UOHGLSFLWKHJKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate
• Synonyms: 4-Cyano-5-(methylthio)thiophene-2-carboxylic acid ethyl ester; Ethyl 4-cyano-5-(methylthio)thiophene-2-carboxylate; Ethyl 4-cyano-5-(methylthio)thiophene-2-carboxylate; 4-氰基-5-甲硫基噻吩-2-甲酸乙酯

Database IDs

• CAS Number: 116170-84-4
• MDL Number: MFCD01859680
• PubChem SID: 160996245
• PubChem CID: 816702

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8967214
• LogD (pH = 7.4): 2.8967214
• Log P: 2.8967214
• Molar Refractivity: 57.3622 cm^3
• Polarizability: 22.065035 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100°C; 98-100°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%