Research chemical
CAS Number: 1005114-28-2
Product details
For laboratory research and professional procurement workflows.
PubChem CID
16000790
Exact Mass
351.125277
InChIKey
XRMJGIYUXDPIPP-UHFFFAOYSA-N
IUPAC Name
10-(3-methoxypropyl)-9,13-dimethyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILES String
COCCCN1C(=S)NC2c3cc([N+](=O)[O-])ccc3OC1(C)C2C
No physical property values available.
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
3-(3-methoxypropyl)-2,11-dimethyl-8-nitro-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocine-4-thione is identified by CAS 1005114-28-2, with molecular formula C16H21N3O4S, molecular weight 351.4, InChIKey XRMJGIYUXDPIPP-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.
XLogP
2.4
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
24
H-bond acceptors
7
H-bond donors
1
Rotatable bonds
5
Ring count
3
Aromatic rings
1
Topological polar surface area
76.87 Ų
Computed LogP
2.61
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
3-(3-methoxypropyl)-2,11-dimethyl-8-nitro-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocine-4-thione (CAS 1005114-28-2) is an English MolGraph catalog reference, molecular formula C16H21N3O4S and molecular weight 351. 40 g/mol.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page to review identity data, application tags, sourcing readiness, and RFQ context for heterocyclic building-block research, research chemical sourcing.
Documentation needs
Request supplier-issued SDS/COA before handling, storage, shipment, or procurement decisions. Public page content is for research catalog reference and does not replace supplier-issued safety documentation.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.