Marvin  05081311202D          

  8  8  0  0  0  0            999 V2000
    5.8414  -12.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0964  -12.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164  -12.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289  -13.4339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614  -12.9491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8809  -13.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289  -14.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315  -11.4969    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <ID>
CHEBI:53621

> <NAME>
chloromethylisothiazolinone

> <DEFINITION>
A 1,2-thiazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom and a chlorine at C-5. It is a powerful biocide and preservative and is the major active ingredient in the commercial product KathonTM.

> <STAR>
3

> <SYNONYM>
methylchloroisothiazolinone; MCI; CMIT; 5-Chloro-2-methyl-4-isothiazolin-3-one; 5-chloro-2-methyl-2H-isothiazol-3-one; 2,3-dihydro-2-methyl-3-oxo-5-chloroisothiazole

> <IUPAC_NAME>
5-chloro-2-methyl-1,2-thiazol-3(2H)-one

> <FORMULA>
C4H4ClNOS

> <MASS>
149.59900

> <MONOISOTOPIC_MASS>
148.97021

> <CHARGE>
0

> <SMILES>
Cn1sc(Cl)cc1=O

> <INCHI>
InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3

> <INCHIKEY>
DHNRXBZYEKSXIM-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
26172-55-4

> <REAXYS_REGISTRY_NUMBER>
1210149

> <CHEMIDPLUS>
26172-55-4

> <NIST_CHEMISTRY_WEBBOOK>
26172-55-4

> <WIKIPEDIA_ACCESSION>
Methylchloroisothiazolinone

> <PUBMED_CITATION>
10416701; 20492831; 20566902; 21616561; 22994269; 23510348; 23510349

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