Basic information
- CAS
877825-66-6- Standard SMILES
O=c1[nH]cnc2sc3c(c12)CCSC3- InChIKey
CCBQZJMTFVOATD-UHFFFAOYSA-N- Molecular formula
- C9H8N2OS2
- Average molar mass
- 224.3 g/mol
- Monoisotopic mass
- 224.00780523
Names & identifiers
- Preferred name
- 8,11-Dithia-4,6-diazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-3-one
- IUPAC
- 8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
Names & synonyms
877825-66-68,11-dithia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one8,11-Dithia-4,6-diazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-3-oneRefChem:547152102-744-23,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one8,11-dithia-4,6-diazatricyclo[7.4.0.0?,?]trideca-1(9),2(7),5-trien-3-oneSCHEMBL4694133CCBQZJMTFVOATD-UHFFFAOYSA-NHMS1776G09AKOS000280933
Show more names
CS-0241844EN300-23918G36716Z1666469808,11-dithia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
Database identifiers
- CAS
877825-66-6- PubChem CID
- 9070841
- EC Number
- 102-744-2
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 95 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 295
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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