methyl 5-ethyl-2-isothiocyanatothiophene-3-carboxylate

• ChemBase ID: 27643
• Molecular Formular: C9H9NO2S2
• Molecular Mass: 227.30326
• Monoisotopic Mass: 227.00747053
• SMILES: c1(c(sc(c1)CC)N=C=S)C(=O)OC
• Canonical SMILES: S=C=Nc1sc(cc1C(=O)OC)CC
• InChI: InChI=1S/C9H9NO2S2/c1-3-6-4-7(9(11)12-2)8(14-6)10-5-13/h4H,3H2,1-2H3
• InChIKey: SEZYICRKXZJPEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-ethyl-2-isothiocyanatothiophene-3-carboxylate
• IUPAC Traditional name: methyl 5-ethyl-2-isothiocyanatothiophene-3-carboxylate
• Synonyms: Methyl 5-ethyl-2-isothiocyanatothiophene-3-carboxylate

Database IDs

• MDL Number: MFCD04969622
• PubChem SID: 160990950
• PubChem CID: 19620641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.035415
• LogD (pH = 7.4): 4.035415
• Log P: 4.035415
• Molar Refractivity: 60.9922 cm^3
• Polarizability: 22.760263 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false