methyl 2-isocyanato-5-methylthiophene-3-carboxylate

• ChemBase ID: 27631
• Molecular Formular: C8H7NO3S
• Molecular Mass: 197.21108
• Monoisotopic Mass: 197.01466409
• SMILES: c1(c(sc(c1)C)N=C=O)C(=O)OC
• Canonical SMILES: O=C=Nc1sc(cc1C(=O)OC)C
• InChI: InChI=1S/C8H7NO3S/c1-5-3-6(8(11)12-2)7(13-5)9-4-10/h3H,1-2H3
• InChIKey: XIPRWOYTEWWUIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-isocyanato-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-isocyanato-5-methylthiophene-3-carboxylate
• Synonyms: Methyl 2-isocyanato-5-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD09971936
• PubChem SID: 160990938
• PubChem CID: 20186671

CALCULATED PROPERTIES

• Molar Refractivity: 48.4773 cm^3
• Polarizability: 17.655611 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4785771
• LogD (pH = 7.4): 2.4785771
• Log P: 2.4785771

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false