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CAS 21969-11-9 4-CHLORO-4′-NITRODIPHENYL SULFIDE molecular structure lightbox
CAS RN: 21969-11-9

4-CHLORO-4′-NITRODIPHENYL SULFIDE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250801 1g / 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS21969-11-9
  • Purity/Analytical Methods: >99.0%
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21969-11-9 / 1-(4-chlorophenyl)sulfanyl-4-nitrobenzene

Standard CAS: 21969-11-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21969-11-9
Multi CAS
No
Molecular Formula
C12H8ClNO2S
Molecular Weight
265.720000
Exact Mass
264.996427
SMILES
C1=CC(=CC=C1[N+](=O)[O-])SC2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H8ClNO2S/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H
InChIKey
CPUBRDUBQIVBGM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
68.67
TPSA
43.14

LogP / Solubility

WLOGP
4.4
MLOGP
3.88
XLogP3
4.5
Consensus LogP
4.26
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
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)
-1.22

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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