2-(2H3)methyl-2,3-dihydro-1,2-thiazol-3-one hydrochloride

• ChemBase ID: 173852
• Molecular Formular: C4H6ClNOS
• Molecular Mass: 151.61454
• Monoisotopic Mass: 150.9858625
• SMILES: c1cc(=O)n(s1)C.Cl
• Canonical SMILES: Cn1sccc1=O.Cl
• InChI: InChI=1S/C4H5NOS.ClH/c1-5-4(6)2-3-7-5;/h2-3H,1H3;1H
• InChIKey: SJXPQSRCFCPWQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl-2,3-dihydro-1,2-thiazol-3-one hydrochloride
• IUPAC Traditional name: 2-(^2H₃)methyl-1,2-thiazol-3-one hydrochloride
• Synonyms: 2-Methyl-3(2H)-isothiazolone-d3 Hydrochloride; 2-Methyl-4-isothiazolin-3-one-d3 Hydrochloride; 2-Methyl-3-isothiazolone-d3 Hydrochloride

Database IDs

• PubChem SID: 164229762
• PubChem CID: 71750401

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.23101588
• LogD (pH = 7.4): 0.23101588
• Log P: 0.23101588
• Molar Refractivity: 30.5103 cm^3
• Polarizability: 11.422808 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M314942

Pesticidal substituted 3-isothiazolinones.

REFERENCES

• Thierse, H., et al.: J. Immunol., 172, 1926 (2004)
• Nilsson, A., et al.: Chem. Res. Toxicol., 18, 308 (2004)
• Nitsche, J., eet al.: J. Pharm. Sci., 95, 649 (2004)