CAS RN: 2388-50-3
N,N-Dimethyl-2-(methylthio)aniline
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251219 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2388-50-3
- Purity/Analytical Methods: >99.0%
2388-50-3 / N,N-dimethyl-2-methylsulfanylaniline
Basic Information
CAS
2388-50-3
Multi CAS
No
Molecular Formula
C9H13NS
Molecular Weight
167.270000
Exact Mass
167.076871
SMILES
CN(C)C1=CC=CC=C1SC
InChI
InChI=1S/C9H13NS/c1-10(2)8-6-4-5-7-9(8)11-3/h4-7H,1-3H3
InChIKey
BMVUVEYWVYKKNB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
52.55
TPSA
3.24
LogP / Solubility
WLOGP
2.47
MLOGP
2.17
XLogP3
2.6
Consensus LogP
2.41
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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