CAS RN: 22236-45-9
S,S-DIMETHYL-N-(P-TOLUENESULFONYL)SULFOXIMINE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS22236-45-9
- Purity/Analytical Methods: >99.0%
22236-45-9 / N-[dimethyl(oxo)-lambda6-sulfanylidene]-4-methylbenzenesulfonamide
Basic Information
CAS
22236-45-9
Multi CAS
No
Molecular Formula
C9H13NO3S2
Molecular Weight
247.300000
Exact Mass
247.033686
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N=S(=O)(C)C
InChI
InChI=1S/C9H13NO3S2/c1-8-4-6-9(7-5-8)15(12,13)10-14(2,3)11/h4-7H,1-3H3
InChIKey
IRNAWARRPQUZDU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
60.78
TPSA
63.57
LogP / Solubility
WLOGP
1.41
MLOGP
1.25
XLogP3
1.9
Consensus LogP
1.52
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately 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)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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