Methylisothiazolinone

C₄H₅NOSCAS 2682-20-4115.15 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₄H₅NOS
Molar mass: 115.15 g/mol
Exact mass: 115.0092 Da
Density: 1.35 g/mL (at 25 °C)
Melting point: 50–51 °C
Boiling point: 85 °C (at 1 Torr)
logP: 0.45Crippen estimate
Polar surface area: 22.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowedAcute toxicity, oral
H311 Toxic in contact with skinAcute toxicity, dermal
H314 Causes severe skin burns and eye damageSkin corrosion/irritation
H317 May cause an allergic skin reactionSensitization, Skin
H318 Causes serious eye damageSerious eye damage/eye irritation
H330 Fatal if inhaledAcute toxicity, inhalation
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 613-326-00-9), via PubChem.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P333+P317, P361+P364, P362+P364, P363, P391, P403+P233, P405, P501

Identifiers

CAS number

2682-20-4

SMILES

Cn1sccc1=O

InChIKey

BEGLCMHJXHIJLR-UHFFFAOYSA-N

InChI

InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.82 (d, J = 5.5 Hz, 1H), 6.49 (d, J = 5.5 Hz, 1H), 2.85 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 169.0, 137.4, 117.2, 26.0.

[M + H]+

[M + H]+ Calcd for C4H6NOS 116.0165

[M + Na]+

[M + Na]+ Calcd for C4H5NNaOS 137.9984

[M − H]−

[M − H]− Calcd for C4H4NOS 114.0019

Elemental analysis

Anal. Calcd for C4H5NOS: C, 41.72; H, 4.38; N, 12.16; S, 27.84.

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

48 names · show all

3(2H)-Isothiazolone, 2-methyl-
4-Isothiazolin-3-one, 2-methyl-
2-Methyl-3(2H)-isothiazolone
2-Methyl-3-isothiazolone
2-Methyl-4-isothiazolin-3-one
N-Methylisothiazolin-3-one
Kathon CG 243
2-Methyl-4-isothiazoline-3-one
N-Methylisothiazolone
MIT
Kordek 50
Neolone
Neolone M 50
Neolone M 10
Kordek 50C
2-Methyl-2H-isothiazol-3-one
ProClin 950
Kordek MLX
Neolone 950
Neolone PE
Zonen MT
KB 838
Neolone CapG
Optiphen MIT
SPX
ZONEN-MT 10
Kordek 573F
Microcare MT
2-Methyl-4-isothiazoline-3-ketone
MIT (biocide)
ProClin 5000
MT 10
Bestcide 600
2-Methyl-3(2H)-isothiazolinone
MIT 950
2-Methyl-2H-isothiazolin-3-one
Acticide M 10
Acticide M 20
Kordek LX 5000
MIT 10
M 20
S 1206
2-Methyl-1,2-thiazol-3(2H)-one
2-Methyl-2,3-dihydro-1,2-thiazol-3-one
2-Methyl-1,2-thiazol-3-one
Isocil MI 10
Lonza MI 10
LA-S 1

Work with Methylisothiazolinone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2-Methyl-4-isothiazolin-3-one hydrochloride26172-54-3Salt

Similar compounds

Kathon55965-84-965 % similar 2-n-Octyl-4-isothiazolin-3-one26530-20-140 % similar Methylchloroisothiazolinone26172-55-439 % similar 1-Methyl-2(1H)-pyridinone694-85-933 % similar 2-Methyl-1,2-benzothiazol-3(2H)-one2527-66-432 % similar 1,2-Dihydro-1-methyl-3,6-pyridazinedione5436-01-131 % similar 1,3-Dimethyluracil874-14-630 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,3-Thiazol-2-ylmethanol14542-12-2 2-Methoxythiazole14542-13-3 5-Thiazolylmethanol38585-74-9 4-Hydroxymethylthiazole7036-04-6

Elsewhere

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