CAS RN: 1454706-29-6
(S)-S-Ethyl 2-aminopropanethioate 2,2,2-trifluoroacetate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250819 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1454706-29-6
- Purity/Analytical Methods: >99.0%
1454706-29-6 / S-ethyl (2S)-2-aminopropanethioate;2,2,2-trifluoroacetic acid
Basic Information
CAS
1454706-29-6
Multi CAS
No
Molecular Formula
C7H12F3NO3S
Molecular Weight
247.240000
Exact Mass
247.048999
SMILES
CCSC(=O)[C@H](C)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C5H11NOS.C2HF3O2/c1-3-8-5(7)4(2)6;3-2(4,5)1(6)7/h4H,3,6H2,1-2H3;(H,6,7)/t4-;/m0./s1
InChIKey
JDYRSJNSQIMIEN-WCCKRBBISA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
50.48
TPSA
80.39
LogP / Solubility
WLOGP
1.25
MLOGP
1.1
XLogP3
1.25
Consensus LogP
1.2
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.34
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
2
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