methyl 3-(4-chlorophenyl)-4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate

• ChemBase ID: 101612
• Molecular Formular: C14H10ClNO2S2
• Molecular Mass: 323.8177
• Monoisotopic Mass: 322.98414825
• SMILES: c1(c(c(c(s1)SC)C#N)c1ccc(cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(c(c1c1ccc(cc1)Cl)C#N)SC
• InChI: InChI=1S/C14H10ClNO2S2/c1-18-13(17)12-11(8-3-5-9(15)6-4-8)10(7-16)14(19-2)20-12/h3-6H,1-2H3
• InChIKey: UTIJWORNVJAYLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-chlorophenyl)-4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(4-chlorophenyl)-4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate
• Synonyms: methyl 3-(4-chlorophenyl)-4-cyano-5-(methylthio)thiophene-2-carboxylate

Database IDs

• CAS Number: 63244-05-3
• MDL Number: MFCD01570501
• PubChem SID: 162089161
• PubChem CID: 2794598

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7911835
• LogD (pH = 7.4): 4.7911835
• Log P: 4.7911835
• Molar Refractivity: 82.5546 cm^3
• Polarizability: 32.992397 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%