5-Chloro-2-methyl-3(2H)-isothiazolone 1,1-Dioxide - CAS 1082042-00-9
Catalog: |
BB069967 |
Product Name: |
5-Chloro-2-methyl-3(2H)-isothiazolone 1,1-Dioxide |
CAS: |
1082042-00-9 |
Synonyms: |
5-Chloro-2-methyl-1,1-dioxo-1,2-dihydro-isothiazol-3-one; 5-chloro-2-methyl-1,1-dioxo-1,2-thiazol-3-one; 5-chloro-2-methyl-2,3-dihydro-1??,2-thiazole-1,1,3-trione; 5-chloro-2-methyl-2,3-dihydro-1|E?,2-thiazole-1,1,3-trione |
IUPAC Name: | 5-chloro-2-methyl-1,1-dioxo-1,2-thiazol-3-one |
Description: | 5-Chloro-2-methyl-3(2H)-isothiazolone 1,1-Dioxide is an intermediate used to synthesize isophthalic acid derivatives with secretase inhibitory activity. |
Molecular Weight: | 181.6 |
Molecular Formula: | C4H4ClNO3S |
Canonical SMILES: | CN1C(=O)C=C(S1(=O)=O)Cl |
InChI: | InChI=1S/C4H4ClNO3S/c1-6-4(7)2-3(5)10(6,8)9/h2H,1H3 |
InChI Key: | GMKTUYTVACFSHC-UHFFFAOYSA-N |
References: | Wu, J., et al. Zhongguo Yaowu Huaxue Zazhi, 21, 415 (2011). |
Complexity: | 299 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 180.9600419 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 180.9600419 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 62.8Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0 |
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