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CAS 1043023-52-4 Dithieno[3,2-c:2′,3′-e]oxepine-4,6-dione molecular structure lightbox
CAS RN: 1043023-52-4

Dithieno[3,2-c:2′,3′-e]oxepine-4,6-dione

  • Product code: SSC-006060
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1043023-52-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

1043023-52-4 / 8-oxa-3,13-dithiatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione

Dithieno[3,2-c:2',3'-e]oxepine-4,6-dione | Dithieno(3,2-c:2',3'-e)oxepine-4,6-dione | RefChem:589837

Standard CAS: 1043023-52-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1043023-52-4
Multi CAS
No
Molecular Formula
C10H4O3S2
Molecular Weight
236.300000
Exact Mass
235.960186
SMILES
C1=CSC2=C1C(=O)OC(=O)C3=C2SC=C3
InChI
InChI=1S/C10H4O3S2/c11-9-5-1-3-14-7(5)8-6(2-4-15-8)10(12)13-9/h1-4H
InChIKey
UGFYLGZFYCTMFU-UHFFFAOYSA-N
Synonyms
Dithieno[3,2-c:2',3'-e]oxepine-4,6-dione Dithieno(3,2-c:2',3'-e)oxepine-4,6-dione RefChem:589837 811-825-8 dithieno[3,2-c

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
13
H-bond acceptors
5
Molar refractivity
62.01
TPSA
47.28

LogP / Solubility

WLOGP
2.43
MLOGP
2.14
XLogP3
2.4
Consensus LogP
2.32
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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