2-Methyl-1,2-benzothiazol-3(2H)-one

C₈H₇NOSCAS 2527-66-4165.21 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₇NOS
Molar mass: 165.21 g/mol
Exact mass: 165.0248 Da
logP: 1.60Crippen estimate
Polar surface area: 22.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowedAcute toxicity, oral
H312 Harmful 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
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H411 Toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

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

Identifiers

CAS number

2527-66-4

SMILES

CN1C(=O)C2=CC=CC=C2S1

InChIKey

RDWXSJCICPOOKO-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NOS/c1-9-8(10)6-4-2-3-5-7(6)11-9/h2-5H,1H3

Weigh it out

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

Names and synonyms

1 names

2-Methyl-1,2-benzisothiazolin-3-one

Work with 2-Methyl-1,2-benzothiazol-3(2H)-one

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

Similar compounds

N-Butyl-1,2-benzisothiazolin-3-one4299-07-450 % similar Thioxanthone492-22-838 % similar Dibenzothiophene132-65-034 % similar N-Methylacridone719-54-034 % similar N-Methylisatoic anhydride10328-92-434 % similar 4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione327036-89-533 % similar 2-Methyl-4-isothiazoline-3-one2682-20-432 % similar 3-Methylbenzothiophene1455-18-131 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-(Methylthio)phenyl isocyanate1632-84-4 4-Methoxyphenyl isothiocyanate2284-20-0 2-Mercapto-5-methylbenzoxazole22876-22-8 3-(Methylthio)phenyl isocyanate28479-19-8 6-Methoxybenzothiazole2942-13-4 1-Isothiocyanato-3-methoxybenzene3125-64-2 2-Methoxyphenyl isothiocyanate3288-04-8 (1,3-Benzothiazol-2-yl)methanol37859-42-0

Elsewhere

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