![CAS 83123-75-5 Acetic acid, [(4,5-dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio]-, ethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/83123-75-5.gif)
CAS RN: 83123-75-5
Acetic acid, [(4,5-dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio]-, ethyl ester
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS83123-75-5
- Purity/Analytical Methods: >99.0%
83123-75-5 / ethyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate
Basic Information
CAS
83123-75-5
Multi CAS
Yes
Molecular Formula
C6H8N2O2S3
Molecular Weight
236.300000
Exact Mass
235.974791
InChI
InChI=1S/C6H8N2O2S3/c1-2-10-4(9)3-12-6-8-7-5(11)13-6/h2-3H2,1H3,(H,7,11)
InChIKey
OAIGHLCSLWCUOV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
54.66
TPSA
54.98
LogP / Solubility
WLOGP
1.86
MLOGP
1.64
XLogP3
2.1
Consensus LogP
1.87
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
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)
-2.84
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
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