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CAS 1219501-75-3 5-Bromo-1,3-benzenedithiol molecular structure lightbox
CAS RN: 1219501-75-3

5-Bromo-1,3-benzenedithiol

  • Product code: SSC-024785
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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: ≥95%
  • 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 1219501-75-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1219501-75-3 / 5-bromobenzene-1,3-dithiol

Standard CAS: 1219501-75-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1219501-75-3
Multi CAS
No
Molecular Formula
C6H5BrS2
Molecular Weight
221.100000
Exact Mass
219.901610
SMILES
C1=C(C=C(C=C1S)Br)S
InChI
InChI=1S/C6H5BrS2/c7-4-1-5(8)3-6(9)2-4/h1-3,8-9H
InChIKey
AHHCKAJHIBGSHJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.65
TPSA
2.0000

LogP / Solubility

WLOGP
3.03
MLOGP
2.67
XLogP3
2.9
Consensus LogP
2.87
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
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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