CAS RN: 23799-60-2
5-CHLOROTHIANAPHTHENE-3-ACETONITRILE
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.20260330 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS23799-60-2
- Purity/Analytical Methods: >99.0%
23799-60-2 / 2-(5-chloro-1-benzothiophen-3-yl)acetonitrile
Basic Information
CAS
23799-60-2
Multi CAS
No
Molecular Formula
C10H6ClNS
Molecular Weight
207.680000
Exact Mass
206.990948
SMILES
C1=CC2=C(C=C1Cl)C(=CS2)CC#N
InChI
InChI=1S/C10H6ClNS/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6H,3H2
InChIKey
JTPXNKOVUOJIKL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
56.15
TPSA
23.79
LogP / Solubility
WLOGP
3.62
MLOGP
3.19
XLogP3
3.2
Consensus LogP
3.34
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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