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

• ChemBase ID: 44842
• Molecular Formular: C8H7NO2S2
• Molecular Mass: 213.27668
• Monoisotopic Mass: 212.99182047
• SMILES: c1(cc(c(s1)SC)C#N)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(c(c1)C#N)SC
• InChI: InChI=1S/C8H7NO2S2/c1-11-7(10)6-3-5(4-9)8(12-2)13-6/h3H,1-2H3
• InChIKey: MJOQLNYXSSXZDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate
• Synonyms: 4-Cyano-5-methylsulfanylthiophene-2-carboxylic acid methyl ester; 4-Cyano-5-(methylthio)thiophene-2-carboxylic acid methyl ester; Methyl 4-cyano-5-(methylthio)thiophene-2-carboxylate; 4-氰基-5-(甲硫基)噻吩-2-羟酸甲酯

Database IDs

• CAS Number: 175202-48-9
• MDL Number: MFCD00173757
• PubChem SID: 162049605
• PubChem CID: 18536976

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5399134
• LogD (pH = 7.4): 2.5399134
• Log P: 2.5399134
• Molar Refractivity: 52.6136 cm^3
• Polarizability: 20.237827 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-119°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%