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CAS 20293-32-7 2-[3-(TRIFLUOROMETHYL)PHENOXY]ETHANETHIOAMIDE molecular structure lightbox
CAS RN: 20293-32-7

2-[3-(TRIFLUOROMETHYL)PHENOXY]ETHANETHIOAMIDE

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Batchno.20250827 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS20293-32-7
  • Purity/Analytical Methods: >99.0%
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20293-32-7 / 2-[3-(trifluoromethyl)phenoxy]ethanethioamide

Standard CAS: 20293-32-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
20293-32-7
Multi CAS
No
Molecular Formula
C9H8F3NOS
Molecular Weight
235.230000
Exact Mass
235.027870
SMILES
C1=CC(=CC(=C1)OCC(=S)N)C(F)(F)F
InChI
InChI=1S/C9H8F3NOS/c10-9(11,12)6-2-1-3-7(4-6)14-5-8(13)15/h1-4H,5H2,(H2,13,15)
InChIKey
OXPKSHGBXIELIA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.72
TPSA
35.25

LogP / Solubility

WLOGP
2.37
MLOGP
2.09
XLogP3
2.3
Consensus LogP
2.25
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-2.47

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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