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Search term: QYYMDNHUJFIDDQ-UHFFFAOYAA
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Inherent Properties, Identifiers and References
ChemSpider ID: 38033
Empirical Formula: C8H9ClN2O2S2
Molecular Weight: 264.7523
Nominal Mass: 264 Da
Average Mass: 264.7523 Da
Monoisotopic Mass: 263.979395 Da
Systematic Name: 5-chloro-2-methyl-isothiazol-3-one; 2-methylisothiazol-3-one
SMILES: ClC=1SN(C(=O)C=1)C.O=C1/C=C\SN1C
InChI: InChI=1/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-UHFFFAOYAA
Std. 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
Std. InChIKey: QYYMDNHUJFIDDQ-UHFFFAOYSA-N
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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Kathon bi​ocide

2-methyl-​1,2-thiaz​ol-3(2H)-​one - 5-c​hloro-2-m​ethyl-1,2​-thiazol-​3(2H)-one​ (1:1)

3(2H)-iso​thiazolon​e, 2-meth​yl-, comp​d. with 5​-chloro-2​-methyl-3​(2H)-isot​hiazolone​ (1:1)

229619-22​-1 [RN]

3(2H)-Iso​thiazolon​e, 5-chlo​ro-2-meth​yl-, mixt​. with 2-​methyl-3(​2H)-isoth​iazolone

55965-84-9 [RN]

5-Chloro-​2-methyl-​isothiazo​l-3-one

5-Chloro-​2-methyl-​isothiazo​l-3-one; ​compound ​with 2-me​thyl-isot​hiazol-3-​one

70294-89-2 [RN]

72980-78-0 [RN]

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Database ID(s)

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ACD/LogP: 0.24 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 0.24 ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 32.35 ACD/KOC (pH 7.4): 32.35
#H bond acceptors: 2 #H bond donors: 0
#Freely Rotating Bonds: 0 Polar Surface Area: 45.61 Å2
Index of Refraction: Molar Refractivity: cm3
Molar Volume: cm3 Polarizability: 10-24cm3
Surface Tension: dyne/cm Density: g/cm3
Flash Point: 74.9 °C Enthalpy of Vaporization: 43.64 kJ/mol
Boiling Point: 200.2 °C at 760 mmHg Vapour Pressure: 0.328 mmHg at 25°C