![CAS 36038-77-4 Propanoic acid, 2-Methyl-2-[(phenylMethyl)thio]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/36038-77-4.gif)
CAS RN: 36038-77-4
Propanoic acid, 2-Methyl-2-[(phenylMethyl)thio]-
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.20260326 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS36038-77-4
- Purity/Analytical Methods: >99.0%
36038-77-4 / 2-benzylsulfanyl-2-methylpropanoic acid
Basic Information
CAS
36038-77-4
Multi CAS
Yes
Molecular Formula
C11H14O2S
Molecular Weight
210.290000
Exact Mass
210.071451
InChI
InChI=1S/C11H14O2S/c1-11(2,10(12)13)14-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,12,13)
InChIKey
JUJFTDYFKXDNHY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.45
TPSA
37.3
LogP / Solubility
WLOGP
2.78
MLOGP
2.45
XLogP3
2.6
Consensus LogP
2.61
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-2.03
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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- Product Code: starshine_CAS36042-94-1
- Purity/Analytical method: >99.0%
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