CAS RN: 119174-33-3
3-(ACETYLTHIO)PROPIONITRILE 97
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260516 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS119174-33-3
- Purity/Analytical Methods: >99.0%
119174-33-3 / S-(2-cyanoethyl) ethanethioate
3-(Acetylthio)propionitrile | DTXSID80409118 | RefChem:275047
Basic Information
CAS
119174-33-3
Multi CAS
No
Molecular Formula
C5H7NOS
Molecular Weight
129.180000
Exact Mass
129.024835
SMILES
CC(=O)SCCC#N
InChI
InChI=1S/C5H7NOS/c1-5(7)8-4-2-3-6/h2,4H2,1H3
InChIKey
BMBATCYWJILFCR-UHFFFAOYSA-N
Synonyms
3-(Acetylthio)propionitrile
DTXSID80409118
RefChem:275047
DTXCID10359970
S-(2-cyanoethyl) ethanethioate
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
33.37
TPSA
40.86
LogP / Solubility
WLOGP
1.18
MLOGP
1.03
XLogP3
0.3
Consensus LogP
0.84
Log S (ESOL)
-1.25
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
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)
-2.67
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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