methyl 3-isothiocyanato-4-methylthiophene-2-carboxylate

• ChemBase ID: 81646
• Molecular Formular: C8H7NO2S2
• Molecular Mass: 213.27668
• Monoisotopic Mass: 212.99182047
• SMILES: s1c(c(c(c1)C)N=C=S)C(=O)OC
• Canonical SMILES: S=C=Nc1c(C)csc1C(=O)OC
• InChI: InChI=1S/C8H7NO2S2/c1-5-3-13-7(8(10)11-2)6(5)9-4-12/h3H,1-2H3
• InChIKey: KPNVCXWHPJMBJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-isothiocyanato-4-methylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-isothiocyanato-4-methylthiophene-2-carboxylate
• Synonyms: methyl 3-isothiocyanato-4-methylthiophene-2-carboxylate

Database IDs

• CAS Number: 81321-15-5
• MDL Number: MFCD00052073
• PubChem SID: 162068765
• PubChem CID: 2777569

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4248507
• LogD (pH = 7.4): 3.4248507
• Log P: 3.4248507
• Molar Refractivity: 57.0773 cm^3
• Polarizability: 20.915575 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true