Research chemical
CAS Number: 687584-42-5
![9-Methyl-12-(2-methylbenzoyl)-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-triene-11-thione molecular structure, CAS 687584-42-5](/structure-images/687584-42-5.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
46506357
Exact Mass
414.140199
InChIKey
AAEDMJJVGWGBIF-UHFFFAOYSA-N
IUPAC Name
(2-methylphenyl)-(9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)methanone
SMILES String
Cc1ccccc1C(=O)N1C(=S)N(c2ccccc2)C2(C)CC1c1ccccc1O2
No physical property values available.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
9-Methyl-12-(2-methylbenzoyl)-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-triene-11-thione is identified by CAS 687584-42-5, with molecular formula C25H22N2O2S, molecular weight 414.5, InChIKey AAEDMJJVGWGBIF-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
30
H-bond acceptors
4
H-bond donors
0
Rotatable bonds
2
Ring count
5
Aromatic rings
3
Topological polar surface area
32.78 Ų
Computed LogP
5.48
Fragment-like structure rule
No
Lead-like structure rule
No
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
9-Methyl-12-(2-methylbenzoyl)-10-phenyl-8-oxa-10,12-diazatricyclo[7. 3. 1. 0^{2,7}]trideca-2,4,6-triene-11-thione (CAS 687584-42-5) is maintained as a commercial cas reference with formula C25H22N2O2S, molecular weight 414. 50 g/mol, PubChem CID 46506357.
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, 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.