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CAS 1665-35-6 2-Phenyl-5-ethylnylthiophene molecular structure lightbox
CAS RN: 1665-35-6

2-Phenyl-5-ethylnylthiophene

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251021 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1665-35-6
  • Purity/Analytical Methods: >99.0%
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1665-35-6 / 2-ethynyl-5-phenylthiophene

Standard CAS: 1665-35-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1665-35-6
Multi CAS
No
Molecular Formula
C12H8S
Molecular Weight
184.260000
Exact Mass
184.034671
SMILES
C#CC1=CC=C(S1)C2=CC=CC=C2
InChI
InChI=1S/C12H8S/c1-2-11-8-9-12(13-11)10-6-4-3-5-7-10/h1,3-9H
InChIKey
GZPBZFFHJJDHEE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
57.69
TPSA
28.2000

LogP / Solubility

WLOGP
3.4
MLOGP
2.99
XLogP3
3.5
Consensus LogP
3.3
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.43

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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