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CAS 383-64-2 S-Ethyl Trifluorothioacetate [Trifluoroacetylating Agent for Peptides Research] molecular structure lightbox
CAS RN: 383-64-2

S-Ethyl Trifluorothioacetate [Trifluoroacetylating Agent for Peptides Research]

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250124 1ml In stock Shanghai, Shandong Inquiry
  • Product code: ICTT0872
  • Purity/Analytical Methods: >98.0%(GC)
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383-64-2 / S-ethyl 2,2,2-trifluoroethanethioate

Standard CAS: 383-64-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
383-64-2
Multi CAS
Yes
Molecular Formula
C4F3H5OS
Molecular Weight
158.140000
Exact Mass
158.001320
InChI
InChI=1S/C4H5F3OS/c1-2-9-3(8)4(5,6)7/h2H2,1H3
InChIKey
VGGUKFAVHPGNBF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
29.19
TPSA
17.07

LogP / Solubility

WLOGP
1.83
MLOGP
1.6
XLogP3
2.1
Consensus LogP
1.84
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
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)
-2.39

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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