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CAS 196491-93-7 2,6-Dibromobenzo[1,2-b:4,5-b’]dithiophene-4,8-dione molecular structure lightbox
CAS RN: 196491-93-7

2,6-Dibromobenzo[1,2-b:4,5-b’]dithiophene-4,8-dione

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250207 100mg In stock Shanghai Inquiry
Batchno.20251221 1g In stock Shanghai Inquiry
Batchno.20251023 250mg In stock Shanghai Inquiry
Batchno.20260418 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS196491-93-7
  • Purity/Analytical Methods: >99.0%
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196491-93-7 / 2,6-dibromothieno[2,3-f][1]benzothiole-4,8-dione

Standard CAS: 196491-93-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
196491-93-7
Multi CAS
No
Molecular Formula
C10H2Br2O2S2
Molecular Weight
378.100000
Exact Mass
377.784250
SMILES
C1=C(SC2=C1C(=O)C3=C(C2=O)C=C(S3)Br)Br
InChI
InChI=1S/C10H2Br2O2S2/c11-5-1-3-7(13)10-4(2-6(12)16-10)8(14)9(3)15-5/h1-2H
InChIKey
SHUYYKQUFOHRKK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
H-bond acceptors
4
Molar refractivity
70.9
TPSA
34.14

LogP / Solubility

WLOGP
4.11
MLOGP
3.64
XLogP3
4.9
Consensus LogP
4.22
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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