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CAS 270262-96-9 4-(4-CHLOROPHENYLTHIO)-3-NITROBENZALDEHYDE molecular structure lightbox
CAS RN: 270262-96-9

4-(4-CHLOROPHENYLTHIO)-3-NITROBENZALDEHYDE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260603 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS270262-96-9
  • Purity/Analytical Methods: >99.0%
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270262-96-9 / 4-(4-chlorophenyl)sulfanyl-3-nitrobenzaldehyde

Standard CAS: 270262-96-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
270262-96-9
Multi CAS
No
Molecular Formula
C13H8ClNO3S
Molecular Weight
293.730000
Exact Mass
292.991342
SMILES
C1=CC(=CC=C1SC2=C(C=C(C=C2)C=O)[N+](=O)[O-])Cl
InChI
InChI=1S/C13H8ClNO3S/c14-10-2-4-11(5-3-10)19-13-6-1-9(8-16)7-12(13)15(17)18/h1-8H
InChIKey
VWXMGEQTGZRDOQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
74.06
TPSA
60.21

LogP / Solubility

WLOGP
4.21
MLOGP
3.72
XLogP3
4
Consensus LogP
3.98
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.52

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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