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CAS 104040-74-6 3-(Trifluoromethyl)pyridine-2-thiol molecular structure lightbox
CAS RN: 104040-74-6

3-(Trifluoromethyl)pyridine-2-thiol

Product Availability

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8 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251215 1g In stock Inquiry
Batchno.20250712 250mg In stock Inquiry
Batchno.20260420 25g Out of stock Inquiry
Batchno.20250222 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260304 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20250801 250mg In stock Shanghai Inquiry
Batchno.20260420 25g In stock Shanghai Inquiry
Batchno.20250829 5g In stock Shanghai, Tianjin Inquiry
  • Product code: SSC-005817
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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: 5g
  • 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 104040-74-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

104040-74-6 / 3-(trifluoromethyl)-1H-pyridine-2-thione

3-(Trifluoromethyl)pyridine-2(1H)-thione | DTXSID10374820 | RefChem:276076

Standard CAS: 104040-74-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104040-74-6
Multi CAS
Yes
Molecular Formula
C6H4F3NS
Molecular Weight
179.170000
Exact Mass
179.001655
SMILES
C1=CNC(=S)C(=C1)C(F)(F)F
InChI
InChI=1S/C6H4F3NS/c7-6(8,9)4-2-1-3-10-5(4)11/h1-3H,(H,10,11)
InChIKey
ACGSRAAAQJSWLC-UHFFFAOYSA-N
Synonyms
3-(Trifluoromethyl)pyridine-2(1H)-thione DTXSID10374820 RefChem:276076 DTXCID90325850 3-(trifluoromethyl)pyridine-2-thiol

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
1
H-bond donors
1
Molar refractivity
36.63
TPSA
15.79

LogP / Solubility

WLOGP
2.76
MLOGP
2.43
XLogP3
1.7
Consensus LogP
2.3
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly 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)
-1.85

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (95.1%): Toxic if swallowed [Danger Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501

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