CAS RN: 1249044-16-3
1-(methylsulfonyl)cyclopropanecarbonitrile
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250730 | 100mg / 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1249044-16-3
- Purity/Analytical Methods: >99.0%
1249044-16-3 / 1-methylsulfonylcyclopropane-1-carbonitrile
Basic Information
CAS
1249044-16-3
Multi CAS
No
Molecular Formula
C5H7NO2S
Molecular Weight
145.180000
Exact Mass
145.019750
SMILES
CS(=O)(=O)C1(CC1)C#N
InChI
InChI=1S/C5H7NO2S/c1-9(7,8)5(4-6)2-3-5/h2-3H2,1H3
InChIKey
WRLGBOYPWRGXFW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
32.42
TPSA
57.93
LogP / Solubility
WLOGP
0.09
MLOGP
0.07
XLogP3
-0.3
Consensus LogP
-0.05
Log S (ESOL)
-0.73
Class (ESOL)
Very soluble
Log S (Ali)
-0.81
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.8
Class (SILICOS-IT)
Very 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)
-3.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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