CAS RN: 15292-69-0
3-(Prop-2-Yn-1-Ylsulfinyl)Prop-1-Yne
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260330 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS15292-69-0
- Purity/Analytical Methods: >99.0%
15292-69-0 / 3-prop-2-ynylsulfinylprop-1-yne
Basic Information
CAS
15292-69-0
Multi CAS
No
Molecular Formula
C6H6OS
Molecular Weight
126.180000
Exact Mass
126.013936
SMILES
C#CCS(=O)CC#C
InChI
InChI=1S/C6H6OS/c1-3-5-8(7)6-4-2/h1-2H,5-6H2
InChIKey
IAIBALJMDAEJEV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
35.54
TPSA
17.07
LogP / Solubility
MLOGP
-0.01
XLogP3
-0.2
Consensus LogP
-0.07
Log S (ESOL)
-0.49
Class (ESOL)
Very soluble
Log S (Ali)
-0.6
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.72
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)
-3.49
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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