CAS RN: 136430-27-8
3-METHYL-D3-THIOPROPANAL
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250121 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS136430-27-8
- Purity/Analytical Methods: >99.0%
136430-27-8 / 3-(trideuteriomethylsulfanyl)propanal
Basic Information
CAS
136430-27-8
Multi CAS
No
Molecular Formula
C4H8OS
Molecular Weight
107.190000
Exact Mass
107.048416
SMILES
[2H]C([2H])([2H])SCCC=O
InChI
InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3/i1D3
InChIKey
CLUWOWRTHNNBBU-FIBGUPNXSA-N
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
29.06
TPSA
17.07
LogP / Solubility
WLOGP
0.94
MLOGP
0.81
XLogP3
0.3
Consensus LogP
0.68
Log S (ESOL)
-0.88
Class (ESOL)
Very soluble
Log S (Ali)
-1.09
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
Class (SILICOS-IT)
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)
-2.69
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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