![CAS 172516-33-5 ETHYL 3-(BUTYLTHIO)-4-OXO-4,5,6,7-TETRAHYDROBENZO[C]THIOPHENE-1-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/172516-33-5.gif)
CAS RN: 172516-33-5
ETHYL 3-(BUTYLTHIO)-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.20260101 | 1g / 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS172516-33-5
- Purity/Analytical Methods: >99.0%
172516-33-5 / ethyl 3-butylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
Basic Information
CAS
172516-33-5
Multi CAS
No
Molecular Formula
C15H20O3S2
Molecular Weight
312.500000
Exact Mass
312.085387
SMILES
CCCCSC1=C2C(=C(S1)C(=O)OCC)CCCC2=O
InChI
InChI=1S/C15H20O3S2/c1-3-5-9-19-15-12-10(7-6-8-11(12)16)13(20-15)14(17)18-4-2/h3-9H2,1-2H3
InChIKey
HCROBYJGELKPTO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
83.18
TPSA
43.37
LogP / Solubility
WLOGP
4.34
MLOGP
3.83
XLogP3
4.4
Consensus LogP
4.19
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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