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CAS 76354-12-6 1-Bromo-3-[(Methylsulfanyl)Methyl]Benzene(WX633087) molecular structure lightbox
CAS RN: 76354-12-6

1-Bromo-3-[(Methylsulfanyl)Methyl]Benzene(WX633087)

  • Product code: SSC-185787
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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 76354-12-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

76354-12-6 / 1-bromo-3-(methylsulfanylmethyl)benzene

Standard CAS: 76354-12-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
76354-12-6
Multi CAS
Yes
Molecular Formula
C8H9BRS
Molecular Weight
217.130000
Exact Mass
215.960830
InChI
InChI=1S/C8H9BrS/c1-10-6-7-3-2-4-8(9)5-7/h2-5H,6H2,1H3
InChIKey
IAYANMBFMSHEHV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
51.36
TPSA
25.3000

LogP / Solubility

WLOGP
3.31
MLOGP
2.92
XLogP3
3.4
Consensus LogP
3.21
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly 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)
-1.69

Drug-likeness / Medicinal Chemistry

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

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