2-methyl-2,3-dihydro-1,2-thiazol-3-one; 5-chloro-2-methyl-2,3-dihydro-1,2-thiazol-3-one

• ChemBase ID: 796914
• Molecular Formular: C8H9ClN2O2S2
• Molecular Mass: 264.75226
• Monoisotopic Mass: 263.97939722
• SMILES: s1n(c(=O)cc1)C.s1n(c(=O)cc1Cl)C
• Canonical SMILES: Cn1sccc1=O.Clc1sn(c(=O)c1)C
• InChI: InChI=1S/C4H4ClNOS.C4H5NOS/c1-6-4(7)2-3(5)8-6;1-5-4(6)2-3-7-5/h2H,1H3;2-3H,1H3
• InChIKey: QYYMDNHUJFIDDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2,3-dihydro-1,2-thiazol-3-one; 5-chloro-2-methyl-2,3-dihydro-1,2-thiazol-3-one
• IUPAC Traditional name: methylchloroisothiazolinone; methylisothiazolinone
• Synonyms: 2-Methylisothiazol-3(2H)-one 5-chloro-2-Methylisothiazol-3(2H)-one (1:1)

Database IDs

• CAS Number: 55965-84-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3513124
• LogD (pH = 7.4): 1.3513124
• Log P: 1.3513124
• Molar Refractivity: 44.5193 cm^3
• Polarizability: 13.3460655 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%