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CAS 1084334-28-0 Dibenzothiophene, 4-(3-broMophenyl)- molecular structure lightbox
CAS RN: 1084334-28-0

Dibenzothiophene, 4-(3-broMophenyl)-

  • Product code: SSC-009760
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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 1084334-28-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1084334-28-0 / 4-(3-bromophenyl)dibenzothiophene

4-(3-Bromophenyl)dibenzo[b,d]thiophene | 4-(3-bromophenyl)dibenzothiophene | 4-(3-bromophenyl)-Dibenzothiophene

Standard CAS: 1084334-28-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1084334-28-0
Multi CAS
Yes
Molecular Formula
C18H11BrS
Molecular Weight
339.300000
Exact Mass
337.976480
SMILES
C1=CC=C2C(=C1)C3=C(S2)C(=CC=C3)C4=CC(=CC=C4)Br
InChI
InChI=1S/C18H11BrS/c19-13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)20-18(14)16/h1-11H
InChIKey
JVHWZEWMZMHZFN-UHFFFAOYSA-N
Synonyms
4-(3-Bromophenyl)dibenzo[b,d]thiophene 4-(3-bromophenyl)dibenzothiophene 4-(3-bromophenyl)-Dibenzothiophene Dibenzothiophene, 4-(3-bromophenyl)- MFCD22571706

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
19
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
92.47
TPSA
28.2000

LogP / Solubility

WLOGP
6.48
MLOGP
5.72
XLogP3
6.6
Consensus LogP
6.27
Log S (ESOL)
-6.67
Class (ESOL)
Insoluble
Log S (Ali)
-7.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.37
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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