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CAS 154499-46-4 3-fluorothiophene-2-carbonitrile molecular structure lightbox
CAS RN: 154499-46-4

3-fluorothiophene-2-carbonitrile

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Batchno.20260312 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS154499-46-4
  • Purity/Analytical Methods: >99.0%
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154499-46-4 / 3-fluorothiophene-2-carbonitrile

Standard CAS: 154499-46-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
154499-46-4
Multi CAS
No
Molecular Formula
C5H2FNS
Molecular Weight
127.140000
Exact Mass
126.989198
SMILES
C1=CSC(=C1F)C#N
InChI
InChI=1S/C5H2FNS/c6-4-1-2-8-5(4)3-7/h1-2H
InChIKey
CULJKAHNACVFSQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
H-bond acceptors
2
Molar refractivity
28.99
TPSA
23.79

LogP / Solubility

WLOGP
1.76
MLOGP
1.54
XLogP3
1.8
Consensus LogP
1.7
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
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)
-2.25

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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