![CAS 36196-44-8 Tris[2-(3-mercaptopropionyloxy)ethyl] Isocyanurate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/t3484-jpgcontextbwfzdgvyfhjvb3r8mjkwmdj8aw1hz2uvanblz3xozdcvagyzlzg5mzi3mtezmzm5mtgvvdm0odquanbnfgi4yzhhngmwmze0mdzmnjq3nzdhnzjjmwm5y2u4yzi5zdi4mwy5zdqzzti2oty4nmzhnjm4nzg4nwfhnjrlmmy.jpeg)
CAS RN: 36196-44-8
Tris[2-(3-mercaptopropionyloxy)ethyl] Isocyanurate
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: ICTT3484
- Purity/Analytical Methods: >70.0%(HPLC)
36196-44-8 / 2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylpropanoate
Basic Information
CAS
36196-44-8
Multi CAS
Yes
Molecular Formula
C18H27N3O9S3
Molecular Weight
525.600000
Exact Mass
525.090943
InChI
InChI=1S/C18H27N3O9S3/c22-13(1-10-31)28-7-4-19-16(25)20(5-8-29-14(23)2-11-32)18(27)21(17(19)26)6-9-30-15(24)3-12-33/h31-33H,1-12H2
InChIKey
CFKONAWMNQERAG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
15
H-bond acceptors
15
H-bond donors
3
Molar refractivity
127.51
TPSA
144.9
LogP / Solubility
WLOGP
-1.24
MLOGP
-1.05
XLogP3
-0.3
Consensus LogP
-0.86
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.81
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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