![CAS 2094737-51-4 3H-3a,6-Methano-2,1-benzisothiazole, hexahydro-8,8-dimethyl-1-[(trifluoromethyl)thio]-, 2,2-dioxide, (3aS,6R,7aR)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2094737-51-4.png)
CAS RN: 2094737-51-4
3H-3a,6-Methano-2,1-benzisothiazole, hexahydro-8,8-dimethyl-1-[(trifluoromethyl)thio]-, 2,2-dioxide, (3aS,6R,7aR)-
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock1 grade group
- Product code: SSC-099241
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
2094737-51-4 / (1S,5R,7R)-10,10-dimethyl-4-(trifluoromethylsulfanyl)-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide
Basic Information
CAS
2094737-51-4
Multi CAS
No
Molecular Formula
C11H16F3NO2S2
Molecular Weight
315.400000
Exact Mass
315.057456
SMILES
CC1([C@@H]2CC[C@]13CS(=O)(=O)N([C@@H]3C2)SC(F)(F)F)C
InChI
InChI=1S/C11H16F3NO2S2/c1-9(2)7-3-4-10(9)6-19(16,17)15(8(10)5-7)18-11(12,13)14/h7-8H,3-6H2,1-2H3/t7-,8-,10-/m1/s1
InChIKey
YJHQCSIURSSCAX-NQMVMOMDSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
66.61
TPSA
37.38
LogP / Solubility
WLOGP
2.99
MLOGP
2.65
XLogP3
3.4
Consensus LogP
3.01
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
6
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![CAS 2095128-11-1 (3aR,8aS)-2-(Quinolin-2-yl)-3a,8a-dihydro-8H-indeno[1,2-d]oxazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2095128-11-1.png)
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