5-methyl-2,3-dihydro-1,3-benzothiazol-2-one

• ChemBase ID: 292611
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: Cc1cc2c(sc(=O)[nH]2)cc1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)s2
• InChI: InChI=1S/C8H7NOS/c1-5-2-3-7-6(4-5)9-8(10)11-7/h2-4H,1H3,(H,9,10)
• InChIKey: CHCYXBPFWCRKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2,3-dihydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 5-methyl-3H-1,3-benzothiazol-2-one
• Synonyms: 5-Methylbenzo[d]thiazol-2(3H)-one

Database IDs

• CAS Number: 40925-61-9
• PubChem SID: 180678142
• PubChem CID: 2801506

CALCULATED PROPERTIES

• Acid pKa: 11.26917
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5029352
• LogD (pH = 7.4): 2.50288
• Log P: 2.502936
• Molar Refractivity: 47.7487 cm^3
• Polarizability: 17.468348 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%