CAS RN: 3795-79-7
methyl 4-methylsulfanylbenzoate
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.20250228 | 250mg / 1g / 5g | Out of stock | 3-5 business days | Inquiry |
- Product code: starshine_CAS3795-79-7
- Purity/Analytical Methods: >99.0%
3795-79-7 / methyl 4-methylsulfanylbenzoate
Basic Information
CAS
3795-79-7
Multi CAS
No
Molecular Formula
C9H10O2S
Molecular Weight
182.240000
Exact Mass
182.040151
InChI
InChI=1S/C9H10O2S/c1-11-9(10)7-3-5-8(12-2)6-4-7/h3-6H,1-2H3
InChIKey
UQGNSVPCBCFZCE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
49.56
TPSA
26.3
LogP / Solubility
WLOGP
2.2
MLOGP
1.93
XLogP3
2.8
Consensus LogP
2.31
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-2.27
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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