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CAS 1998215-83-0 2-(2-(Methylthio)phenyl)pyrrolidine hydrochloride molecular structure lightbox
CAS RN: 1998215-83-0

2-(2-(Methylthio)phenyl)pyrrolidine hydrochloride

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250515 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1998215-83-0
  • Purity/Analytical Methods: >99.0%
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1998215-83-0 / 2-(2-methylsulfanylphenyl)pyrrolidine;hydrochloride

Standard CAS: 1998215-83-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1998215-83-0
Multi CAS
No
Molecular Formula
C11H16ClNS
Molecular Weight
229.770000
Exact Mass
229.069198
SMILES
CSC1=CC=CC=C1C2CCCN2.Cl
InChI
InChI=1S/C11H15NS.ClH/c1-13-11-7-3-2-5-9(11)10-6-4-8-12-10;/h2-3,5,7,10,12H,4,6,8H2,1H3;1H
InChIKey
ZADRPOCZVUWDGS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
65.45
TPSA
12.03

LogP / Solubility

WLOGP
3.25
MLOGP
2.87
XLogP3
3.25
Consensus LogP
3.12
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly 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)
-1.81

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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