ContaminantDB: 3(2H)-Isothiazolone, 5-chloro-2-methyl-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:37:20 UTC

Update Date

2016-10-28 10:02:55 UTC

Accession Number

CHEM011347

Identification

Common Name

3(2H)-Isothiazolone, 5-chloro-2-methyl-

Class

Small Molecule

Description

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 Kathon(TM).

Contaminant Sources

Cosmetic Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3-Dihydro-2-methyl-3-oxo-5-chloroisothiazole	ChEBI
5-Chloro-2-methyl-2H-isothiazol-3-one	ChEBI
CMIT	ChEBI
MCI	ChEBI
Methylchloroisothiazolinone	ChEBI
5-Chloro-2-methyl-4-isothiazolin-3-one hydrochloride	HMDB
5-Chloro-2-methylisothiazolin-3-one	HMDB
5-Chloro-N-methylisothiazolone	HMDB
5243-K-CG	HMDB
Methylchloro-isothiazolinone	HMDB
5-chloro-2-Methyl-4-isothiazolin-3-one	ChEBI

Chemical Formula

C₄H₄ClNOS

Average Molecular Mass

149.590 g/mol

Monoisotopic Mass

148.970 g/mol

CAS Registry Number

26172-55-4

IUPAC Name

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

Traditional Name

methylchloroisothiazolinone

SMILES

CN1SC(Cl)=CC1=O

InChI Identifier

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

InChI Key

DHNRXBZYEKSXIM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aryl chlorides. These are organic compounds containing the acyl chloride functional group.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Aryl halides

Sub Class

Aryl chlorides

Direct Parent

Aryl chlorides

Alternative Parents

Substituents

Aryl chloride
Azole
Thiazole
Vinylogous halide
Heteroaromatic compound
Lactam
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organochloride
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organochlorine compound (CHEBI:53621 )
1,2-thiazole (CHEBI:53621 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	50 g/L	ALOGPS
logP	0.85	ALOGPS
logP	1.35	ChemAxon
logS	-0.48	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	44.52 m³·mol⁻¹	ChemAxon
Polarizability	13.12 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-054k-9500000000-68f5d84268455993bdb6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0002-3900000000-2a55b34650b2e512a693	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-000t-0900000000-8c78dc98fbf82c9922b4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0900000000-674b8dc7389cd8ef7262	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-96192c9d45e3b39f419f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-7e36a06489b750625c97	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-001i-0900000000-7378138b856b29feda65	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-78044b2240d85ace8af9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-000t-0900000000-20034a982117a8e572f1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-564592f9dd3e99ac4b51	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0900000000-15d073b0c1c47b0885b9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0002-0900000000-df97f5190da9b7a46308	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0002-0900000000-785cfb0de30188505c89	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0002-0900000000-8b731d4f32189cf082fb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0002-1900000000-8fec02d9ac99bc5a7729	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0002-1900000000-f13457b07748be694cf3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-060r-0900000000-b6601bfc44226804886f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0002-3900000000-3337af54e1a2c6d4c5ff	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0002-0900000000-ea7dd10a062dc99e696c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-8bcb3e9af0db601f25d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-b7c5b53782ac6a2cbdc6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-6900000000-0c6ca831174b750a0e98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-3900000000-5aedd9507c7a73802442	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-992aecad0ae67768cc95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-c88795f9fc9cbbef4b14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9200000000-2dc91d3d9e576b59d139	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum