CAS RN: 1213556-30-9
1-((2S)PYRROLIDIN-2-YL)-2-METHYLTHIOBENZENE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260429 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1213556-30-9
- Purity/Analytical Methods: >99.0%
1213556-30-9 / (2S)-2-(2-methylsulfanylphenyl)pyrrolidine
2-(2-(Methylthio)phenyl)pyrrolidine | 2-[2-(methylsulfanyl)phenyl]pyrrolidine | 2-(2-methylsulfanylphenyl)pyrrolidine
Basic Information
CAS
1213556-30-9
Multi CAS
Yes
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-/m0/s1
InChIKey
XLTYHQGKUJLXRU-JTQLQIEISA-N
Synonyms
2-(2-(Methylthio)phenyl)pyrrolidine
2-[2-(methylsulfanyl)phenyl]pyrrolidine
2-(2-methylsulfanylphenyl)pyrrolidine
MFCD02663494
2-(2-Methylsulfanyl-phenyl)-pyrrolidine
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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