2-Benzothiazolyl sulfide
Basic information
- CAS
4074-77-5- Standard SMILES
c1ccc2sc(Sc3nc4ccccc4s3)nc2c1- InChIKey
WHCIAGVVOCLXFV-UHFFFAOYSA-N- Molecular formula
- C14H8N2S3
- Average molar mass
- 300.4 g/mol
- Monoisotopic mass
- 299.98496178
Names & identifiers
- Preferred name
- 2-Benzothiazolyl sulfide
- IUPAC
- 2-(1,3-benzothiazol-2-ylsulfanyl)-1,3-benzothiazole
Names & synonyms
2-benzothiazolyl sulfideRefChem:465575640-360-1Bis(benzo[d]thiazol-2-yl)sulfane4074-77-52,2'-sulfanediylbis(1,3-benzothiazole)benzothiazolyl thioetherdi(2-benzothiazolyl) sulfideSCHEMBL381557Benzothiazole, 2,2'-thiobis-SCHEMBL300059812,2a(2)-Thiobis[benzothiazole]
Show more names
WHCIAGVVOCLXFV-UHFFFAOYSA-NDTXSID401310583STL324419AKOS022141582
Database identifiers
- CAS
4074-77-5- PubChem CID
- 853902
- DTXSID
DTXSID401310583- EC Number
- 640-360-1
- Nikkaji
- J647.529I
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 298
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]
P264, P270, P301+P317, P330, and P501 (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 CategoriesAcute Tox. 4 (100%)
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Related reactions
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Compound notes
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