methyl 3-isocyanatothiophene-2-carboxylate

• ChemBase ID: 27627
• Molecular Formular: C7H5NO3S
• Molecular Mass: 183.1845
• Monoisotopic Mass: 182.99901403
• SMILES: c1(c(N=C=O)ccs1)C(=O)OC
• Canonical SMILES: O=C=Nc1ccsc1C(=O)OC
• InChI: InChI=1S/C7H5NO3S/c1-11-7(10)6-5(8-4-9)2-3-12-6/h2-3H,1H3
• InChIKey: SKYDNLJVNFYBGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-isocyanatothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-isocyanatothiophene-2-carboxylate
• Synonyms: Methyl 3-isocyanatothiophene-2-carboxylate

Database IDs

• CAS Number: 25712-16-7
• MDL Number: MFCD09971934
• PubChem SID: 160990934
• PubChem CID: 18696616

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7991598
• LogD (pH = 7.4): 1.7991598
• Log P: 1.7991598
• Molar Refractivity: 44.0452 cm^3
• Polarizability: 15.910783 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false