![CAS 172516-32-4 ETHYL 3-(ALLYLTHIO)-4-OXO-4,5,6,7-TETRAHYDROBENZO[C]THIOPHENE-1-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/172516-32-4.gif)
CAS RN: 172516-32-4
ETHYL 3-(ALLYLTHIO)-4-OXO-4,5,6,7-TETRAHYDROBENZO[C]THIOPHENE-1-CARBOXYLATE
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.20250114 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS172516-32-4
- Purity/Analytical Methods: >99.0%
172516-32-4 / ethyl 4-oxo-3-prop-2-enylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
Basic Information
CAS
172516-32-4
Multi CAS
No
Molecular Formula
C14H16O3S2
Molecular Weight
296.400000
Exact Mass
296.054087
SMILES
CCOC(=O)C1=C2CCCC(=O)C2=C(S1)SCC=C
InChI
InChI=1S/C14H16O3S2/c1-3-8-18-14-11-9(6-5-7-10(11)15)12(19-14)13(16)17-4-2/h3H,1,4-8H2,2H3
InChIKey
XJLCKTFJOYQKEL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
78.47
TPSA
43.37
LogP / Solubility
WLOGP
3.72
MLOGP
3.29
XLogP3
3.7
Consensus LogP
3.57
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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