CAS RN: 135273-74-4
1,3-dimethyl-2-((2-oxopropyl)thio)imidazolium
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS135273-74-4
- Purity/Analytical Methods: >99.0%
135273-74-4 / 1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride
Basic Information
CAS
135273-74-4
Multi CAS
No
Molecular Formula
C8H13ClN2OS
Molecular Weight
220.720000
Exact Mass
220.043712
SMILES
CC(=O)CSC1=[N+](C=CN1C)C.[Cl-]
InChI
InChI=1S/C8H13N2OS.ClH/c1-7(11)6-12-8-9(2)4-5-10(8)3;/h4-5H,6H2,1-3H3;1H/q+1;/p-1
InChIKey
NFZZAUJDSJWLTQ-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
47.99
TPSA
25.88
LogP / Solubility
WLOGP
-2.47
MLOGP
-2.17
XLogP3
-2.47
Consensus LogP
-2.37
Log S (ESOL)
0.26
Class (ESOL)
Highly soluble
Log S (Ali)
0.41
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.59
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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