methyl 2-isothiocyanatothiophene-3-carboxylate

• ChemBase ID: 42427
• Molecular Formular: C7H5NO2S2
• Molecular Mass: 199.2501
• Monoisotopic Mass: 198.97617041
• SMILES: c1(c(N=C=S)scc1)C(=O)OC
• Canonical SMILES: S=C=Nc1sccc1C(=O)OC
• InChI: InChI=1S/C7H5NO2S2/c1-10-7(9)5-2-3-12-6(5)8-4-11/h2-3H,1H3
• InChIKey: YTIYSXJOPAFQPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-isothiocyanatothiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-isothiocyanatothiophene-3-carboxylate
• Synonyms: Methyl 2-isothiocyanato-3-thiophenecarboxylate

Database IDs

• CAS Number: 126637-07-8
• MDL Number: MFCD03001298
• PubChem SID: 162047190
• PubChem CID: 2759916

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9449859
• LogD (pH = 7.4): 2.9449859
• Log P: 2.9449859
• Molar Refractivity: 51.4119 cm^3
• Polarizability: 19.174408 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61 °C; 59-61°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%