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CAS 16296-79-0 5-CHLORO-1-BENZOTHIOPHENE-3-CARBONITRILE molecular structure lightbox
CAS RN: 16296-79-0

5-CHLORO-1-BENZOTHIOPHENE-3-CARBONITRILE

  • Product code: SSC-070487
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 16296-79-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

16296-79-0 / 5-chloro-1-benzothiophene-3-carbonitrile

Standard CAS: 16296-79-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16296-79-0
Multi CAS
No
Molecular Formula
C9H4ClNS
Molecular Weight
193.650000
Exact Mass
192.975298
SMILES
C1=CC2=C(C=C1Cl)C(=CS2)C#N
InChI
InChI=1S/C9H4ClNS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5H
InChIKey
SXWOPXJSURXXCM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
2
Molar refractivity
51.55
TPSA
23.79

LogP / Solubility

WLOGP
3.43
MLOGP
3.01
XLogP3
3.3
Consensus LogP
3.25
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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