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CAS 874-83-9 4-(2-THIENYL)BUT-3-EN-2-ONE molecular structure lightbox
CAS RN: 874-83-9

4-(2-THIENYL)BUT-3-EN-2-ONE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251006 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS874-83-9
  • Purity/Analytical Methods: >99.0%
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874-83-9 / 4-thiophen-2-ylbut-3-en-2-one

Standard CAS: 874-83-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
874-83-9
Multi CAS
Yes
Molecular Formula
C8H8OS
Molecular Weight
152.220000
Exact Mass
152.029586
InChI
InChI=1S/C8H8OS/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3
InChIKey
CIMALVIHZVKKPE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
44.03
TPSA
17.07

LogP / Solubility

WLOGP
2.35
MLOGP
2.06
XLogP3
1.8
Consensus LogP
2.07
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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)
-1.98

Drug-likeness / Medicinal Chemistry

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

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