CAS RN: 4886-77-5
3-Methylthioanisole
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260628 | 1g / 5g / 10g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS4886-77-5
- Purity/Analytical Methods: >99.0%
4886-77-5 / 1-methyl-3-methylsulfanylbenzene
Basic Information
CAS
4886-77-5
Multi CAS
Yes
Molecular Formula
C8H10S
Molecular Weight
138.230000
Exact Mass
138.050321
InChI
InChI=1S/C8H10S/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3
InChIKey
HCQVSQDSAZSABA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
42.96
TPSA
25.3000
LogP / Solubility
WLOGP
2.72
MLOGP
2.38
XLogP3
3.2
Consensus LogP
2.77
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately 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)
-1.63
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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