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CAS 217959-45-0 5-TRIFLUOROMETHYLTHIOPHENE-3-ONE molecular structure lightbox
CAS RN: 217959-45-0

5-TRIFLUOROMETHYLTHIOPHENE-3-ONE

Product Availability

Choose a grade to view its available package options.

3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250128 1g In stock Shanghai, Wuhan Inquiry
Batchno.20260113 250mg In stock Shanghai, Chengdu Inquiry
Batchno.20250430 5g In stock Shanghai Inquiry
  • Product code: SSC-105165
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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 217959-45-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

217959-45-0 / 5-(trifluoromethyl)thiophen-3-ol

Standard CAS: 217959-45-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
217959-45-0
Multi CAS
No
Molecular Formula
C5H3F3OS
Molecular Weight
168.140000
Exact Mass
167.985670
SMILES
C1=C(SC=C1O)C(F)(F)F
InChI
InChI=1S/C5H3F3OS/c6-5(7,8)4-1-3(9)2-10-4/h1-2,9H
InChIKey
JFSLKQBFXHGCHW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
30.99
TPSA
20.23

LogP / Solubility

WLOGP
2.47
MLOGP
2.17
XLogP3
2.2
Consensus LogP
2.28
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-1.99

Drug-likeness / Medicinal Chemistry

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

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