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CAS 19693-10-8 2-Bromo-5-methylbenzenethiol molecular structure lightbox
CAS RN: 19693-10-8

2-Bromo-5-methylbenzenethiol

  • Product code: SSC-092922
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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 19693-10-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

19693-10-8 / 2-bromo-5-methylbenzenethiol

Standard CAS: 19693-10-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19693-10-8
Multi CAS
No
Molecular Formula
C7H7BrS
Molecular Weight
203.100000
Exact Mass
201.945180
SMILES
CC1=CC(=C(C=C1)Br)S
InChI
InChI=1S/C7H7BrS/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,1H3
InChIKey
QNISLFVTUSHUTO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.13
TPSA
1.0000

LogP / Solubility

WLOGP
3.05
MLOGP
2.68
XLogP3
3.1
Consensus LogP
2.94
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-1.8

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

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