1-(4-Chloro-1,2,5-thiadiazol-3-yl)azepane
Basic information
- CAS
1119451-34-1- Standard SMILES
Clc1nsnc1N1CCCCCC1- InChIKey
NCWGMSUYBQOJMV-UHFFFAOYSA-N- Molecular formula
- C8H12ClN3S
- Average molar mass
- 217.72 g/mol
- Monoisotopic mass
- 217.0440463
Names & identifiers
- Preferred name
- 1-(4-Chloro-1,2,5-thiadiazol-3-yl)azepane
- IUPAC
- 3-(azepan-1-yl)-4-chloro-1,2,5-thiadiazole
- English name
- 1-(4-chloro-1,2,5-thiadiazol-3-yl)azepane
- Molecular formula
- C8H12ClN3S
- Molecular weight
- 217.72
Names & synonyms
1-(4-chloro-1,2,5-thiadiazol-3-yl)azepane1119451-34-13-(Azepan-1-yl)-4-chloro-1,2,5-thiadiazoleMFCD12027294DTXSID30649284ALBB-006959AKOS000265780LS-02512CS-0325240H24325F307957F2167-4653
Show more names
1H-Azepine, 1-(4-chloro-1,2,5-thiadiazol-3-yl)hexahydro-1-(4-chloro-1,2,5-thiadiazol-3-yl)azepane(SALTDATA: FREE)
Database identifiers
- CAS
1119451-34-1- PubChem CID
- 25219682
- DTXSID
DTXSID30649284
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 57.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 161
Physicochemical properties
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H311-H331
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_class
- IRRITANT
- Hazard statements
- H301-H311-H331
- Precautionary statements
- P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
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Related reactions
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Compound notes
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