Basic information
- CAS
2591-11-9- Standard SMILES
CCS(=O)(=O)c1nc2ccccc2s1- InChIKey
ZYGPCLHWVYJMPA-UHFFFAOYSA-N- Molecular formula
- C9H9NO2S2
- Average molar mass
- 227.3 g/mol
- Monoisotopic mass
- 227.00747088
Names & identifiers
- Preferred name
- 2-(Ethanesulfonyl)-1,3-benzothiazole
- IUPAC
- 2-ethylsulfonyl-1,3-benzothiazole
- English name
- 2-(Ethylsulfonyl)benzothiazole
- Molecular formula
- C9H9NO2S2
- Molecular weight
- 227.3
Names & synonyms
2-(Ethanesulfonyl)-1,3-benzothiazoleDTXSID00180578RefChem:1061828DTXCID401030692-ethylsulfonyl-1,3-benzothiazoleBENZOTHIAZOLE, ETHYLSULFONYL-2591-11-9EthylsulfonylbenzothiazoleEthyl 2-benzothiazyl sulfonebenzothiazole, 2-(ethylsulfonyl)-SCHEMBL3595617SCHEMBL30149949
Show more names
2-(Ethylsulfonyl)benzothiazolebenzthiazol-2-yl ethyl sulphone
2-(ethylsulfonyl)benzo[d]thiazoleZYGPCLHWVYJMPA-UHFFFAOYSA-N2-(ethylsulfonyl)-1,3-benzothiazoleAKOS0243427842-(ethyl sulfonyl)-1,3-benzothiazoleST50560714InChI=1/C9H9NO2S2/c1-2-14(11,12)9-10-7-5-3-4-6-8(7)13-9/h3-6H,2H2,1H
Database identifiers
- CAS
2591-11-9- PubChem CID
- 17428
- DTXSID
DTXSID00180578- EC Number
- 152-855-5
- Nikkaji
- J41.953B
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 83.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 296
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers2 total
无锡捷化医药科技有限公司83588313 18800520310 · [email protected]
常州千艾生物科技有限公司051915240519135 13961152745 · [email protected]
Related reactions
2 records
Compound notes
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