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CAS 886497-84-3 3-BROMOBENZYLMERCAPTAN molecular structure lightbox
CAS RN: 886497-84-3

3-BROMOBENZYLMERCAPTAN

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250504 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS886497-84-3
  • Purity/Analytical Methods: >99.0%
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886497-84-3 / (3-bromophenyl)methanethiol

Standard CAS: 886497-84-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
886497-84-3
Multi CAS
No
Molecular Formula
C7H7BRS
Molecular Weight
203.100000
Exact Mass
201.945180
InChI
InChI=1S/C7H7BrS/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
InChIKey
LXEHTZZVGCUFCS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.83
TPSA
1.0000

LogP / Solubility

WLOGP
2.88
MLOGP
2.53
XLogP3
3
Consensus LogP
2.8
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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)
-1.91

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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