6-Acetyl-2(3H)-benzothiazolone

C9H7NO2SCAS 133044-44-7193.22 g/mol

Open in Covalent MOL file
ONHOS
Ketone

Properties

Molecular formula
C9H7NO2S
Molar mass
193.22 g/mol
Exact mass
193.0197 Da
logP
1.79Crippen estimate
Polar surface area
49.9 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
133044-44-7
SMILES
CC(=O)C1=CC2=C(C=C1)NC(=O)S2
InChIKey
UFRAIEFXNRTICG-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2S/c1-5(11)6-2-3-7-8(4-6)13-9(12)10-7/h2-4H,1H3,(H,10,12)

Weigh it out

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

Names and synonyms

1 names
  • 2(3H)-Benzothiazolone,6-acetyl-(9ci)

Work with 6-Acetyl-2(3H)-benzothiazolone

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

6-Methoxy-2(3H)-benzothiazolone40925-65-351 % similar 1-(1H-Indol-5-yl)ethanone53330-94-246 % similar 6-Nitro-2-benzothiazolinone28620-12-445 % similar 1,4-Diacetylbenzene1009-61-642 % similar 2-Amino-6-benzothiazolecarboxylic acid93-85-642 % similar 1,3-Diacetylbenzene6781-42-642 % similar 3,4-Dimethylacetophenone3637-01-241 % similar 1-(Benzo[d]thiazol-5-yl)ethanone90347-90-341 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 2-isothiocyanatobenzoate16024-82-1 Methyl 3-isothiocyanatobenzoate3125-66-4 4-Methoxycarbonylphenyl isothiocyanate3662-78-0

Elsewhere

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