![CAS 267007-83-0 Thioacetic acid S-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl] ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/267007-83-0.gif)
CAS RN: 267007-83-0
Thioacetic acid S-[4-[4-(4-acetylsulfanylphenylethynyl)-phenylethynyl]-phenyl] ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260409 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS267007-83-0
- Purity/Analytical Methods: >99.0%
267007-83-0 / S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate
Basic Information
CAS
267007-83-0
Multi CAS
No
Molecular Formula
C26H18O2S2
Molecular Weight
426.600000
Exact Mass
426.074822
SMILES
CC(=O)SC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C#CC3=CC=C(C=C3)SC(=O)C
InChI
InChI=1S/C26H18O2S2/c1-19(27)29-25-15-11-23(12-16-25)9-7-21-3-5-22(6-4-21)8-10-24-13-17-26(18-14-24)30-20(2)28/h3-6,11-18H,1-2H3
InChIKey
HTBKJDXAIPKGEY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
124.36
TPSA
34.14
LogP / Solubility
WLOGP
5.76
MLOGP
5.1
XLogP3
6.5
Consensus LogP
5.79
Log S (ESOL)
-6.43
Class (ESOL)
Insoluble
Log S (Ali)
-7.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.46
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.23
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
2.5
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