[email protected]
CAS 116668-69-0 3-Bromodibenzothiophene 5,5-Dioxide molecular structure lightbox
CAS RN: 116668-69-0

3-Bromodibenzothiophene 5,5-Dioxide

Product Availability

Choose a grade to view its available package options.

2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251230 1g In stock Inquiry
Batchno.20250714 250mg In stock Inquiry
  • Product code: SSC-016595
GET A QUOTE
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
Request Bulk Quote

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 116668-69-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

116668-69-0 / 3-bromodibenzothiophene 5,5-dioxide

3-Bromodibenzothiophene 5,5-Dioxide | 3-Bromodibenzo[b,d]thiophene 5,5-dioxide | 3-bromodibenzothiophene S,S-dioxide

Standard CAS: 116668-69-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116668-69-0
Multi CAS
No
Molecular Formula
C12H7BrO2S
Molecular Weight
295.150000
Exact Mass
293.935010
SMILES
C1=CC=C2C(=C1)C3=C(S2(=O)=O)C=C(C=C3)Br
InChI
InChI=1S/C12H7BrO2S/c13-8-5-6-10-9-3-1-2-4-11(9)16(14,15)12(10)7-8/h1-7H
InChIKey
XHRCPNQYOKMDIP-UHFFFAOYSA-N
Synonyms
3-Bromodibenzothiophene 5,5-Dioxide 3-Bromodibenzo[b,d]thiophene 5,5-dioxide 3-bromodibenzothiophene S,S-dioxide MFCD30742894 Dibenzothiophene, 3-bromo-, 5,5-dioxide

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
H-bond acceptors
2
Molar refractivity
65.03
TPSA
34.14

LogP / Solubility

WLOGP
3.26
MLOGP
2.88
XLogP3
3.1
Consensus LogP
3.08
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly 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)
-2.2

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us