Research chemical
CAS Number: 52881-31-9
![13-Methyl-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one molecular structure, CAS 52881-31-9](/structure-images/52881-31-9.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
331654
Exact Mass
278.054755
InChIKey
AGHVRPBAUBGGEI-UHFFFAOYSA-N
SMILES String
CC1Cn2c(nc3sc4c(c3c2=O)CCCC4)S1
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
13-Methyl-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one is identified by CAS 52881-31-9, with molecular formula C13H14N2OS2, molecular weight 278.4, InChIKey AGHVRPBAUBGGEI-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Heavy atom count
18
H-bond acceptors
3
H-bond donors
0
Rotatable bonds
0
Ring count
4
Aromatic rings
2
Topological polar surface area
34.89 Ų
Computed LogP
2.83
Fragment-like structure rule
Yes
Lead-like structure rule
Yes
Drug-like structure rule
Yes
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
13-Methyl-8,12-dithia-10,15-diazatetracyclo[7. 7. 0. 02,7. 011,15]hexadeca-1(9),2(7),10-trien-16-one (CAS 52881-31-9) is maintained as a commercial cas reference with formula C13H14N2OS2, molecular weight 278. 40 g/mol, PubChem CID 331654.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle, fragment-like structure profile, lead-like structure profile, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.