Basic information
- CAS
618432-02-3- Standard SMILES
COc1ccc(OC)c(C(=O)CSc2nnc(SCc3ccccc3)s2)c1- InChIKey
SGHMANLVQYSGGR-UHFFFAOYSA-N- Molecular formula
- C19H18N2O3S3
- Average molar mass
- 418.6 g/mol
- Monoisotopic mass
- 418.04795596
Names & identifiers
- Preferred name
- 2-((5-(Benzylthio)-1,3,4-thiadiazol-2-YL)thio)-1-(2,5-dimethoxyphenyl)ethanone
- IUPAC
- 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
- English name
- SALOR-INT L416258-1EA
- Molecular formula
- C19H18N2O3S3
- Molecular weight
- 418.55
Names & synonyms
2-((5-(Benzylthio)-1,3,4-thiadiazol-2-yl)thio)-1-(2,5-dimethoxyphenyl)ethanone618432-02-3RefChem:449607637-530-2STL058109AKOS005710476ST504197021-(2,5-dimethoxyphenyl)-2-[5-(phenylmethylthio)(1,3,4-thiadiazol-2-ylthio)]eth an-1-one2-{[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}-1-(2,5-dimethoxyphenyl)ethanoneSALOR-INT L416258-1EAEthanone, 1-(2,5-dimethoxyphenyl)-2-[[5-[(phenylmethyl)thio]-1,3,4-thiadiazol-2-yl]thio]-
Database identifiers
- CAS
618432-02-3- PubChem CID
- 4644584
- EC Number
- 637-530-2
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 465
Physicochemical properties
- Boiling point
- 604.7 · 604.7±65.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- -1.9 · -1.90±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H302-H413-H335-H319
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, 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
- H315-H302-H413-H335-H319
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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