![CAS 852388-91-1 [[(2,6-DIMETHYLPIPERIDIN-1-YL)CARBONOTHIOYL]THIO]ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2259646.gif)
CAS RN: 852388-91-1
[[(2,6-DIMETHYLPIPERIDIN-1-YL)CARBONOTHIOYL]THIO]ACETIC ACID
- Product code: SSC-193527
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
852388-91-1 / 2-(2,6-dimethylpiperidine-1-carbothioyl)sulfanylacetic acid
Basic Information
CAS
852388-91-1
Multi CAS
No
Molecular Formula
C10H17NO2S2
Molecular Weight
247.400000
Exact Mass
247.070071
InChI
InChI=1S/C10H17NO2S2/c1-7-4-3-5-8(2)11(7)10(14)15-6-9(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)
InChIKey
NCIPUDYBLPRKCW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.31
TPSA
40.54
LogP / Solubility
WLOGP
2.35
MLOGP
2.08
XLogP3
2.6
Consensus LogP
2.34
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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