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CAS 53339-53-0 4-Mercaptobenzyl alcohol molecular structure lightbox
CAS RN: 53339-53-0

4-Mercaptobenzyl alcohol

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4 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250216 100mg Out of stock Inquiry
Batchno.20250615 1g Out of stock Inquiry
Batchno.20260527 250mg Out of stock Inquiry
Batchno.20260527 5g Out of stock Inquiry
  • Product code: starshine_CAS53339-53-0
  • Purity/Analytical Methods: >99.0%
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53339-53-0 / 4-methoxybenzenethiol

Standard CAS: 53339-53-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53339-53-0
Multi CAS
Yes
Molecular Formula
C7H8OS
Molecular Weight
140.200000
Exact Mass
140.029586
InChI
InChI=1S/C7H8OS/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2
InChIKey
XBKHQENGCLDART-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
2
H-bond donors
1
Molar refractivity
40.25
TPSA
9.23

LogP / Solubility

WLOGP
1.98
MLOGP
1.74
XLogP3
2.3
Consensus LogP
2.01
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
Class (SILICOS-IT)
Moderately 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)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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