![CAS 173411-50-2 Tert-Butyl N-[2-(1,3-Dithian-2-Yl)-2-Oxoethyl]Carbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/173411-50-2.gif)
CAS RN: 173411-50-2
Tert-Butyl N-[2-(1,3-Dithian-2-Yl)-2-Oxoethyl]Carbamate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250505 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS173411-50-2
- Purity/Analytical Methods: >99.0%
173411-50-2 / tert-butyl N-[2-(1,3-dithian-2-yl)-2-oxoethyl]carbamate
Basic Information
CAS
173411-50-2
Multi CAS
No
Molecular Formula
C11H19NO3S2
Molecular Weight
277.400000
Exact Mass
277.080636
SMILES
CC(C)(C)OC(=O)NCC(=O)C1SCCCS1
InChI
InChI=1S/C11H19NO3S2/c1-11(2,3)15-10(14)12-7-8(13)9-16-5-4-6-17-9/h9H,4-7H2,1-3H3,(H,12,14)
InChIKey
CTZLBFCASITSML-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.82
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
72.56
TPSA
55.4
LogP / Solubility
WLOGP
2.28
MLOGP
2.01
XLogP3
2.3
Consensus LogP
2.2
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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