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CAS 76542-19-3 1-bromo-4-(propylthio)Benzene molecular structure lightbox
CAS RN: 76542-19-3

1-bromo-4-(propylthio)Benzene

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260322 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS76542-19-3
  • Purity/Analytical Methods: >99.0%
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76542-19-3 / 1-bromo-4-propylsulfanylbenzene

Standard CAS: 76542-19-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
76542-19-3
Multi CAS
No
Molecular Formula
C9H11BRS
Molecular Weight
231.150000
Exact Mass
229.976480
InChI
InChI=1S/C9H11BrS/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6H,2,7H2,1H3
InChIKey
XLTBVGAEUXNUNJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
55.16
TPSA
25.3000

LogP / Solubility

WLOGP
3.95
MLOGP
3.48
XLogP3
4
Consensus LogP
3.81
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.32

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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