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CAS 221615-72-1 1-(6-Methylpyridin-3-yl)-2-(4-(Methylthio)phenyl)ethanone molecular structure lightbox
CAS RN: 221615-72-1

1-(6-Methylpyridin-3-yl)-2-(4-(Methylthio)phenyl)ethanone

  • Product code: SSC-106604
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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: ＞97%
  • 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 221615-72-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

221615-72-1 / 1-(6-methyl-3-pyridinyl)-2-(4-methylsulfanylphenyl)ethanone

Standard CAS: 221615-72-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221615-72-1
Multi CAS
No
Molecular Formula
C15H15NOS
Molecular Weight
257.400000
Exact Mass
257.087435
SMILES
CC1=NC=C(C=C1)C(=O)CC2=CC=C(C=C2)SC
InChI
InChI=1S/C15H15NOS/c1-11-3-6-13(10-16-11)15(17)9-12-4-7-14(18-2)8-5-12/h3-8,10H,9H2,1-2H3
InChIKey
QCTITLPDUACHDS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
75.23
TPSA
29.96

LogP / Solubility

WLOGP
3.54
MLOGP
3.12
XLogP3
3
Consensus LogP
3.22
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
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)
-1.78

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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