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

• ChemBase ID: 27645
• Molecular Formular: C10H11NO2S2
• Molecular Mass: 241.32984
• Monoisotopic Mass: 241.0231206
• SMILES: c1(c(c(c(s1)C)CC)C(=O)OC)N=C=S
• Canonical SMILES: S=C=Nc1sc(c(c1C(=O)OC)CC)C
• InChI: InChI=1S/C10H11NO2S2/c1-4-7-6(2)15-9(11-5-14)8(7)10(12)13-3/h4H2,1-3H3
• InChIKey: WZQCDDFWOUZGLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03944634
• PubChem SID: 160990952
• PubChem CID: 4513532

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5488367
• LogD (pH = 7.4): 4.5488367
• Log P: 4.5488367
• Molar Refractivity: 66.1104 cm^3
• Polarizability: 24.512396 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