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CAS 22865-52-7 4-[(4-METHYLPHENYL)SULFANYL]ANILINE molecular structure lightbox
CAS RN: 22865-52-7

4-[(4-METHYLPHENYL)SULFANYL]ANILINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260223 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS22865-52-7
  • Purity/Analytical Methods: >99.0%
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22865-52-7 / 4-(4-methylphenyl)sulfanylaniline

Standard CAS: 22865-52-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22865-52-7
Multi CAS
No
Molecular Formula
C13H13NS
Molecular Weight
215.320000
Exact Mass
215.076871
SMILES
CC1=CC=C(C=C1)SC2=CC=C(C=C2)N
InChI
InChI=1S/C13H13NS/c1-10-2-6-12(7-3-10)15-13-8-4-11(14)5-9-13/h2-9H,14H2,1H3
InChIKey
AJSXOVAGVRPACZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.16
TPSA
26.02

LogP / Solubility

WLOGP
3.73
MLOGP
3.28
XLogP3
3.5
Consensus LogP
3.5
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
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)
-1.39

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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