CAS RN: 13313-45-6
3-(methylthio)-N-phenylaniline
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.20250531 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS13313-45-6
- Purity/Analytical Methods: >99.0%
13313-45-6 / 3-methylsulfanyl-N-phenylaniline
Basic Information
CAS
13313-45-6
Multi CAS
No
Molecular Formula
C13H13NS
Molecular Weight
215.320000
Exact Mass
215.076871
SMILES
CSC1=CC=CC(=C1)NC2=CC=CC=C2
InChI
InChI=1S/C13H13NS/c1-15-13-9-5-8-12(10-13)14-11-6-3-2-4-7-11/h2-10,14H,1H3
InChIKey
NGTRZJDYCCOXBA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.95
TPSA
12.03
LogP / Solubility
WLOGP
4.15
MLOGP
3.66
XLogP3
4
Consensus LogP
3.94
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.87
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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