ethyl 4-ethyl-2-isothiocyanato-5-methylthiophene-3-carboxylate

• ChemBase ID: 27664
• Molecular Formular: C11H13NO2S2
• Molecular Mass: 255.35642
• Monoisotopic Mass: 255.03877066
• SMILES: c1(c(c(c(s1)C)CC)C(=O)OCC)N=C=S
• Canonical SMILES: CCOC(=O)c1c(N=C=S)sc(c1CC)C
• InChI: InChI=1S/C11H13NO2S2/c1-4-8-7(3)16-10(12-6-15)9(8)11(13)14-5-2/h4-5H2,1-3H3
• InChIKey: JTQFJGGAHHWOFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-ethyl-2-isothiocyanato-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 4-ethyl-2-isothiocyanato-5-methylthiophene-3-carboxylate
• Synonyms: Ethyl 4-ethyl-2-isothiocyanato-5-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03944637
• PubChem SID: 160990971
• PubChem CID: 4513534

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.905645
• LogD (pH = 7.4): 4.905645
• Log P: 4.905645
• Molar Refractivity: 70.859 cm^3
• Polarizability: 26.347757 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false