methyl 3-isothiocyanatothiophene-2-carboxylate

• ChemBase ID: 42426
• Molecular Formular: C7H5NO2S2
• Molecular Mass: 199.2501
• Monoisotopic Mass: 198.97617041
• SMILES: c1(c(N=C=S)ccs1)C(=O)OC
• Canonical SMILES: S=C=Nc1ccsc1C(=O)OC
• InChI: InChI=1S/C7H5NO2S2/c1-10-7(9)6-5(8-4-11)2-3-12-6/h2-3H,1H3
• InChIKey: RKBLURUDWDTMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81321-10-0
• MDL Number: MFCD00052589
• PubChem SID: 162047189
• PubChem CID: 2777461

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9114294
• LogD (pH = 7.4): 2.9114294
• Log P: 2.9114294
• Molar Refractivity: 52.0361 cm^3
• Polarizability: 19.166286 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 58 °C; 57-58°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%