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CAS 62461-54-5 2,6-di(selenophen-2-yl)-4H-thiopyran-4-one molecular structure lightbox
CAS RN: 62461-54-5

2,6-di(selenophen-2-yl)-4H-thiopyran-4-one

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251103 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS62461-54-5
  • Purity/Analytical Methods: >99.0%
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62461-54-5 / 2,6-dithiophen-2-ylthiopyran-4-one

Standard CAS: 62461-54-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
62461-54-5
Multi CAS
No
Molecular Formula
C13H8OS3
Molecular Weight
276.400000
Exact Mass
275.973728
InChI
InChI=1S/C13H8OS3/c14-9-7-12(10-3-1-5-15-10)17-13(8-9)11-4-2-6-16-11/h1-8H
InChIKey
YDRSSMHZVVNXLC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
16
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
77.22
TPSA
17.07

LogP / Solubility

WLOGP
4.57
MLOGP
4.03
XLogP3
3.4
Consensus LogP
4
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.16

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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