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

• ChemBase ID: 27659
• Molecular Formular: C15H13NO2S2
• Molecular Mass: 303.39922
• Monoisotopic Mass: 303.03877066
• SMILES: c1(c(c(c(s1)C)c1ccccc1)C(=O)OCC)N=C=S
• Canonical SMILES: CCOC(=O)c1c(N=C=S)sc(c1c1ccccc1)C
• InChI: InChI=1S/C15H13NO2S2/c1-3-18-15(17)13-12(11-7-5-4-6-8-11)10(2)20-14(13)16-9-19/h4-8H,3H2,1-2H3
• InChIKey: ZSNJPZUOQCYMNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969627
• PubChem SID: 160990966
• PubChem CID: 3705307

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.59488
• LogD (pH = 7.4): 5.59488
• Log P: 5.59488
• Molar Refractivity: 86.353 cm^3
• Polarizability: 33.687855 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false