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CAS 160866-61-5 3-(3-(Methylsulfonyl)phenyl)piperidine molecular structure lightbox
CAS RN: 160866-61-5

3-(3-(Methylsulfonyl)phenyl)piperidine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250406 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS160866-61-5
  • Purity/Analytical Methods: >99.0%
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160866-61-5 / 3-(3-methylsulfonylphenyl)piperidine

Standard CAS: 160866-61-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
160866-61-5
Multi CAS
No
Molecular Formula
C12H17NO2S
Molecular Weight
239.340000
Exact Mass
239.098000
SMILES
CS(=O)(=O)C1=CC=CC(=C1)C2CCCNC2
InChI
InChI=1S/C12H17NO2S/c1-16(14,15)12-6-2-4-10(8-12)11-5-3-7-13-9-11/h2,4,6,8,11,13H,3,5,7,9H2,1H3
InChIKey
KMVLMAUQHRUFDO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.4
TPSA
46.17

LogP / Solubility

WLOGP
1.56
MLOGP
1.37
XLogP3
1.3
Consensus LogP
1.41
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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