Ethyl ((4-cyano-3-((2-ethoxy-2-oxoethyl)thio)-5-isothiazolyl)thio)acetate
Basic information
- CAS
311333-74-1- Standard SMILES
CCOC(=O)CSc1nsc(SCC(=O)OCC)c1C#N- InChIKey
UBZJVVBKPRCRAD-UHFFFAOYSA-N- Molecular formula
- C12H14N2O4S3
- Average molar mass
- 346.5 g/mol
- Monoisotopic mass
- 346.01157045
Names & identifiers
- Preferred name
- Ethyl ((4-cyano-3-((2-ethoxy-2-oxoethyl)thio)-5-isothiazolyl)thio)acetate
- IUPAC
- ethyl 2-[[4-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2-thiazol-5-yl]sulfanyl]acetate
- English name
- AKOS UB-20640
- Molecular formula
- C12H14N2O4S3
- Molecular weight
- 346.45
Names & synonyms
311333-74-1ETHYL ((4-CYANO-3-((2-ETHOXY-2-OXOETHYL)THIO)-5-ISOTHIAZOLYL)THIO)ACETATERefChem:592862649-049-5SMR000118533CBMicro_035208MLS000121192AKOS UB-20640CHEMBL1323425HMS1620C15HMS2317B20STK730570
Show more names
TIMTEC-BB SBB012574SALOR-INT L224170-1EAAcetic acid, 2,2'-[(4-cyano-3,5-isothiazolediyl)bis(thio)]bis-, diethyl ester (9CI)
AKOS000575292ethyl 2-[[4-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2-thiazol-5-yl]sulfanyl]acetateST032035BIM-0035296.P001SR-01000513952SR-01000513952-1diethyl 2,2'-[(4-cyano-3,5-isothiazolediyl)bis(thio)]diacetateDiethyl 2,2'-((4-cyanoisothiazole-3,5-diyl)bis(sulfanediyl))diacetate
Database identifiers
- CAS
311333-74-1- PubChem CID
- 1824907
- ChEMBL
CHEMBL1323425- EC Number
- 649-049-5
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 168 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 10
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 413
Physicochemical properties
- Boiling point
- 394.8 · 394.8±42.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- -3.14 · -3.14±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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