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CAS 1213314-31-8 (2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidine molecular structure lightbox
CAS RN: 1213314-31-8

(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250823 50mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1213314-31-8
  • Purity/Analytical Methods: >99.0%
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1213314-31-8 / (2R)-2-(2-methylsulfanylphenyl)pyrrolidine

(R)-2-(2-(Methylthio)phenyl)pyrrolidine | (2R)-2-(2-methylsulfanylphenyl)pyrrolidine | MFCD08057894

Standard CAS: 1213314-31-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1213314-31-8
Multi CAS
No
Molecular Formula
C11H15NS
Molecular Weight
193.310000
Exact Mass
193.092521
SMILES
CSC1=CC=CC=C1[C@H]2CCCN2
InChI
InChI=1S/C11H15NS/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/t10-/m1/s1
InChIKey
XLTYHQGKUJLXRU-SNVBAGLBSA-N
Synonyms
(R)-2-(2-(Methylthio)phenyl)pyrrolidine (2R)-2-(2-methylsulfanylphenyl)pyrrolidine MFCD08057894 1-((2R)PYRROLIDIN-2-YL)-2-METHYLTHIOBENZENE SCHEMBL19409789

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.2
TPSA
12.03

LogP / Solubility

WLOGP
2.83
MLOGP
2.49
XLogP3
2.3
Consensus LogP
2.54
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly 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)
-1.89

Drug-likeness / Medicinal Chemistry

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

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