methyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate

• ChemBase ID: 27644
• Molecular Formular: C9H9NO2S2
• Molecular Mass: 227.30326
• Monoisotopic Mass: 227.00747053
• SMILES: c1(c(c(c(s1)C)C)C(=O)OC)N=C=S
• Canonical SMILES: S=C=Nc1sc(c(c1C(=O)OC)C)C
• InChI: InChI=1S/C9H9NO2S2/c1-5-6(2)14-8(10-4-13)7(5)9(11)12-3/h1-3H3
• InChIKey: YYQIQCGIUXTUIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate
• Synonyms: Methyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03943783
• PubChem SID: 160990951
• PubChem CID: 3459267

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.104268
• LogD (pH = 7.4): 4.104268
• Log P: 4.104268
• Molar Refractivity: 61.5094 cm^3
• Polarizability: 22.678791 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%