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CAS 1067716-53-3 (S)-4-(Pyrrolidin-3-yl)thioMorpholine 1,1-dioxide-2HCl molecular structure lightbox
CAS RN: 1067716-53-3

(S)-4-(Pyrrolidin-3-yl)thioMorpholine 1,1-dioxide-2HCl

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250907 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1067716-53-3
  • Purity/Analytical Methods: >99.0%
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1067716-53-3 / 4-[(3S)-pyrrolidin-3-yl]-1,4-thiazinane 1,1-dioxide;dihydrochloride

SCHEMBL12120259 | (S)-4-(Pyrrolidin-3-yl)thiomorpholine 1,1-dioxide

Standard CAS: 1067716-53-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1067716-53-3
Multi CAS
Yes
Molecular Formula
C8H18Cl2N2O2S
Molecular Weight
277.210000
Exact Mass
276.046604
SMILES
C1CNC[C@H]1N2CCS(=O)(=O)CC2.Cl.Cl
InChI
InChI=1S/C8H16N2O2S.2ClH/c11-13(12)5-3-10(4-6-13)8-1-2-9-7-8;;/h8-9H,1-7H2;2*1H/t8-;;/m0../s1
InChIKey
QLZYFIDOIRDQSE-JZGIKJSDSA-N
Synonyms
SCHEMBL12120259 (S)-4-(Pyrrolidin-3-yl)thiomorpholine 1,1-dioxide

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66
TPSA
49.41

LogP / Solubility

WLOGP
-0.08
MLOGP
-0.06
XLogP3
-0.08
Consensus LogP
-0.07
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.52
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)
-4.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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