2-(Benzylthio)-5-((4-bromobenzyl)thio)-1,3,4-thiadiazole
Basic information
- CAS
477331-46-7- Standard SMILES
Brc1ccc(CSc2nnc(SCc3ccccc3)s2)cc1- InChIKey
HSHWJBZOCBGFOY-UHFFFAOYSA-N- Molecular formula
- C16H13BrN2S3
- Average molar mass
- 409.4 g/mol
- Monoisotopic mass
- 407.94242
Names & identifiers
- Preferred name
- 2-(Benzylthio)-5-((4-bromobenzyl)thio)-1,3,4-thiadiazole
- IUPAC
- 2-benzylsulfanyl-5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazole
- English name
- SALOR-INT L245011-1EA
- Molecular formula
- C16H13BrN2S3
- Molecular weight
- 409.39
Names & synonyms
2-(Benzylthio)-5-((4-bromobenzyl)thio)-1,3,4-thiadiazole477331-46-72-(benzylthio)-5-[(4-bromobenzyl)thio]-1,3,4-thiadiazoleRefChem:459821650-699-72-(benzylsulfanyl)-5-[(4-bromobenzyl)sulfanyl]-1,3,4-thiadiazoleMLS0031280542-benzylsulfanyl-5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazoleSTK062528AKOS005388294SMR001836114ST50425260
Show more names
SALOR-INT L245011-1EA1,3,4-Thiadiazole, 2-[[(4-bromophenyl)methyl]thio]-5-[(phenylmethyl)thio]-
Z199695615-[(4-bromophenyl)methylthio]-2-(phenylmethylthio)-1,3,4-thiadiazole
Database identifiers
- CAS
477331-46-7- PubChem CID
- 2060100
- EC Number
- 650-699-7
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 321
Physicochemical properties
- Boiling point
- 552.8 · 552.8±60.0 °C(Predicted)
- Density
- 1.57 · 1.57±0.1 g/cm3(Predicted)
- pka
- -1.52 · -1.52±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H413-H315-H302-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-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, 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
- H335-H413-H315-H302-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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