CAS RN: 106871-53-8
2-Oxo-2-(p-tolylthio)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.20260108 | 100mg / 250mg / 1g / 10g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS106871-53-8
- Purity/Analytical Methods: >99.0%
106871-53-8 / 2-(4-methylphenyl)sulfanyl-2-oxoacetic acid
2-Oxo-2-(p-tolylthio)acetic acid | 2-Oxo-2-(p-tolylthio)aceticacid | MFCD20643729
Basic Information
CAS
106871-53-8
Multi CAS
No
Molecular Formula
C9H8O3S
Molecular Weight
196.220000
Exact Mass
196.019415
SMILES
CC1=CC=C(C=C1)SC(=O)C(=O)O
InChI
InChI=1S/C9H8O3S/c1-6-2-4-7(5-3-6)13-9(12)8(10)11/h2-5H,1H3,(H,10,11)
InChIKey
LNDOQDGECNYAJM-UHFFFAOYSA-N
Synonyms
2-Oxo-2-(p-tolylthio)acetic acid
2-Oxo-2-(p-tolylthio)aceticacid
MFCD20643729
SCHEMBL28338260
2-oxo-2-(p-tolylsulfanyl)acetic acid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.68
TPSA
54.37
LogP / Solubility
WLOGP
1.7
MLOGP
1.49
XLogP3
2.5
Consensus LogP
1.9
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
