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CAS 165283-95-4 5-ACETYL-2-MERCAPTO-6-METHYLNICOTINONITRILE molecular structure lightbox
CAS RN: 165283-95-4

5-ACETYL-2-MERCAPTO-6-METHYLNICOTINONITRILE

  • Product code: SSC-072225
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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 165283-95-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

165283-95-4 / 5-acetyl-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

Standard CAS: 165283-95-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
165283-95-4
Multi CAS
No
Molecular Formula
C9H8N2OS
Molecular Weight
192.240000
Exact Mass
192.035734
SMILES
CC1=C(C=C(C(=S)N1)C#N)C(=O)C
InChI
InChI=1S/C9H8N2OS/c1-5-8(6(2)12)3-7(4-10)9(13)11-5/h3H,1-2H3,(H,11,13)
InChIKey
MFUHJRMKUDAMIC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.08
TPSA
56.65

LogP / Solubility

WLOGP
2.13
MLOGP
1.87
XLogP3
0.5
Consensus LogP
1.5
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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