1,3-dimethyl 2-[(ethanimidoylsulfanyl)methylidene]propanedioate

• ChemBase ID: 82274
• Molecular Formular: C8H11NO4S
• Molecular Mass: 217.24224
• Monoisotopic Mass: 217.04087884
• SMILES: S(C=C(C(=O)OC)C(=O)OC)C(=N)C
• Canonical SMILES: COC(=O)C(=CSC(=N)C)C(=O)OC
• InChI: InChI=1S/C8H11NO4S/c1-5(9)14-4-6(7(10)12-2)8(11)13-3/h4,9H,1-3H3
• InChIKey: BRPIRAXNTPMIDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-[(ethanimidoylsulfanyl)methylidene]propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-[(ethanimidoylsulfanyl)methylidene]propanedioate
• Synonyms: dimethyl 2-[(ethanimidoylthio)methylidene]malonate

Database IDs

• MDL Number: MFCD00663166
• PubChem SID: 162069393
• PubChem CID: 2778310

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.70638883
• LogD (pH = 7.4): 0.4878737
• Log P: 0.57831115
• Molar Refractivity: 63.0418 cm^3
• Polarizability: 20.663944 Å^3
• Polar Surface Area: 76.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true