CAS RN: 3996-30-3
2-(m-Methylphenylthio)acetic acid
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.20260611 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS3996-30-3
- Purity/Analytical Methods: >99.0%
3996-30-3 / 2-(3-methylphenyl)sulfanylacetic acid
Basic Information
CAS
3996-30-3
Multi CAS
Yes
Molecular Formula
C9H10O2S
Molecular Weight
182.240000
Exact Mass
182.040151
InChI
InChI=1S/C9H10O2S/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
SIBHZMYQOKCHQY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.54
TPSA
37.3
LogP / Solubility
WLOGP
2.17
MLOGP
1.91
XLogP3
2.4
Consensus LogP
2.16
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
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)
-2.29
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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