3,5-Bis((2-oxopropyl)thio)-4-isothiazolecarbonitrile
Basic information
- CAS
24134-81-4- Standard SMILES
CC(=O)CSc1nsc(SCC(C)=O)c1C#N- InChIKey
WHNUYUHLQKDZGQ-UHFFFAOYSA-N- Molecular formula
- C10H10N2O2S3
- Average molar mass
- 286.4 g/mol
- Monoisotopic mass
- 285.99044109
Names & identifiers
- Preferred name
- 3,5-Bis((2-oxopropyl)thio)-4-isothiazolecarbonitrile
- IUPAC
- 3,5-bis(2-oxopropylsulfanyl)-1,2-thiazole-4-carbonitrile
- English name
- BUTTPARK 59\40-23
- Molecular formula
- C10H10N2O2S3
- Molecular weight
- 286.39
Names & synonyms
24134-81-43,5-BIS((2-OXOPROPYL)THIO)-4-ISOTHIAZOLECARBONITRILERefChem:486508649-050-0BUTTPARK 59\40-23MLS0001210453,5-bis(2-oxopropylsulfanyl)-1,2-thiazole-4-carbonitrile3,5-Bis((2-oxopropyl)thio)isothiazole-4-carbonitrile3,5-Bis-(2-oxo-propylsulfanyl)-isothiazole-4-carbonitrileSMR0001184583,5-BIS[(2-OXOPROPYL)THIO]ISOTHIAZOLE-4-CARBONITRILECDS1_000158
Show more names
SALOR-INT L224189-1EA4-Isothiazolecarbonitrile, 3,5-bis[(2-oxopropyl)thio]-
Maybridge1_002446DivK1c_001198cid_698750BUTTPARK 5940-23CHEMBL1531787BDBM96416HMS548H04HMS2329C19
Database identifiers
- CAS
24134-81-4- PubChem CID
- 698750
- ChEMBL
CHEMBL1531787- EC Number
- 649-050-0
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 150 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 353
Physicochemical properties
- Melting point
- 90 · 90-92 °C(Solv: ethanol (64-17-5); water (7732-18-5))
- Boiling point
- 354.9 · 354.9±42.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- -3.05 · -3.05±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H335-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
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]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H335-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…