![CAS 2137857-68-0 rac-(4aR,7aR)-octahydro-1lambda6-thiopyrano[2,3-c]pyrrole-1,1-dione hydrochloride, cis molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2137857-68-0.png)
CAS RN: 2137857-68-0
rac-(4aR,7aR)-octahydro-1lambda6-thiopyrano[2,3-c]pyrrole-1,1-dione hydrochloride, cis
Product Availability
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS2137857-68-0
- Purity/Analytical Methods: >99.0%
2137857-68-0 / (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrothiopyrano[2,3-c]pyrrole 1,1-dioxide;hydrochloride
Basic Information
CAS
2137857-68-0
Multi CAS
No
Molecular Formula
C7H14ClNO2S
Molecular Weight
211.710000
Exact Mass
211.043378
SMILES
C1C[C@@H]2CNC[C@@H]2S(=O)(=O)C1.Cl
InChI
InChI=1S/C7H13NO2S.ClH/c9-11(10)3-1-2-6-4-8-5-7(6)11;/h6-8H,1-5H2;1H/t6-,7+;/m1./s1
InChIKey
FVNLTFVEUTZHEW-HHQFNNIRSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.42
TPSA
46.17
LogP / Solubility
WLOGP
0.2
MLOGP
0.18
XLogP3
0.2
Consensus LogP
0.19
Log S (ESOL)
-1.28
Class (ESOL)
Soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.21
Class (SILICOS-IT)
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)
-3.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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