![CAS 956437-13-1 SPIRO[BICYCLO[3.2.1]OCTANE-8,2′-[1,3]DITHIOLANE]-3-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2309554.gif)
CAS RN: 956437-13-1
SPIRO[BICYCLO[3.2.1]OCTANE-8,2′-[1,3]DITHIOLANE]-3-CARBOXYLIC 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.20250722 | 1g / 2.5g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS956437-13-1
- Purity/Analytical Methods: >99.0%
956437-13-1 / spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxylic acid
Basic Information
CAS
956437-13-1
Multi CAS
No
Molecular Formula
C11H16O2S2
Molecular Weight
244.400000
Exact Mass
244.059172
InChI
InChI=1S/C11H16O2S2/c12-10(13)7-5-8-1-2-9(6-7)11(8)14-3-4-15-11/h7-9H,1-6H2,(H,12,13)
InChIKey
ARWRLJKIYGMGBT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.22
TPSA
37.3
LogP / Solubility
WLOGP
2.68
MLOGP
2.37
XLogP3
2.3
Consensus LogP
2.45
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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