methyl 5-benzyl-2-isothiocyanatothiophene-3-carboxylate

• ChemBase ID: 27654
• Molecular Formular: C14H11NO2S2
• Molecular Mass: 289.37264
• Monoisotopic Mass: 289.0231206
• SMILES: c1(c(sc(c1)Cc1ccccc1)N=C=S)C(=O)OC
• Canonical SMILES: S=C=Nc1sc(cc1C(=O)OC)Cc1ccccc1
• InChI: InChI=1S/C14H11NO2S2/c1-17-14(16)12-8-11(19-13(12)15-9-18)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
• InChIKey: UPUGJYHYPFQXMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969628
• PubChem SID: 160990961
• PubChem CID: 19620644

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1692195
• LogD (pH = 7.4): 5.1692195
• Log P: 5.1692195
• Molar Refractivity: 81.0872 cm^3
• Polarizability: 30.488152 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