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CAS 91358-96-2 4-Mercaptobenzaldehyde molecular structure lightbox
CAS RN: 91358-96-2

4-Mercaptobenzaldehyde

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9 package records8 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250416 100mg In stock Shanghai Inquiry
Batchno.20250528 100mg In stock Hebei Inquiry
Batchno.20250613 1g In stock Shanghai Inquiry
Batchno.20260329 1g Out of stock 8-10 business days Inquiry
Batchno.20260614 250mg In stock Shanghai Inquiry
Batchno.20260116 250mg In stock Shandong Inquiry
Batchno.20251003 25mg In stock Shanghai, Shandong, Guangdong Inquiry
Batchno.20250611 50mg In stock Shanghai Inquiry
Batchno.20250720 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS91358-96-2
  • Purity/Analytical Methods: >99.0%
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91358-96-2 / 4-sulfanylbenzaldehyde

Standard CAS: 91358-96-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
91358-96-2
Multi CAS
No
Molecular Formula
C7H6OS
Molecular Weight
138.190000
Exact Mass
138.013936
InChI
InChI=1S/C7H6OS/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
InChIKey
NRLPPGBADQVXSJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
39.08
TPSA
17.07

LogP / Solubility

WLOGP
1.79
MLOGP
1.57
XLogP3
1.6
Consensus LogP
1.65
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.16
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)
-2.29

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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