3-methyl-1H,2H,3H-thieno[2,3-d]imidazol-2-one

• ChemBase ID: 289514
• Molecular Formular: C6H6N2OS
• Molecular Mass: 154.18964
• Monoisotopic Mass: 154.02008382
• SMILES: Cn1c(=O)[nH]c2c1scc2
• Canonical SMILES: Cn1c(=O)[nH]c2c1scc2
• InChI: InChI=1S/C6H6N2OS/c1-8-5-4(2-3-10-5)7-6(8)9/h2-3H,1H3,(H,7,9)
• InChIKey: CZLSEXFVHQKUKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H,2H,3H-thieno[2,3-d]imidazol-2-one
• IUPAC Traditional name: 3-methyl-1H-thieno[2,3-d]imidazol-2-one
• Synonyms: 3-Methyl-1H-thieno[2,3-d]imidazol-2(3H)-one

Database IDs

• CAS Number: 231630-13-0
• PubChem SID: 180675045
• PubChem CID: 15470969

CALCULATED PROPERTIES

• Log P: 1.1368467
• Molar Refractivity: 39.3764 cm^3
• Polarizability: 14.336303 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 12.409954
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1368467
• LogD (pH = 7.4): 1.1368426

PROPERTIES

Product Information

• Purity: 95+%