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CAS 42919-64-2 4-(methylthio)butyraldehyde molecular structure lightbox
CAS RN: 42919-64-2

4-(methylthio)butyraldehyde

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250118 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS42919-64-2
  • Purity/Analytical Methods: >99.0%
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42919-64-2 / 4-methylsulfanylbutanal

Standard CAS: 42919-64-2 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
42919-64-2
Multi CAS
Yes
Molecular Formula
C5H10OS
Molecular Weight
118.200000
Exact Mass
118.045236
InChI
InChI=1S/C5H10OS/c1-7-5-3-2-4-6/h4H,2-3,5H2,1H3
InChIKey
RZBUXNXJKZHGLL-UHFFFAOYSA-N

Physical Properties

Boiling Point
112.00 to 115.00 °C. @ 20.00 mm Hg
Density
1.034-1.042

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.8
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
33.68
TPSA
17.07

LogP / Solubility

WLOGP
1.33
MLOGP
1.16
XLogP3
0.7
Consensus LogP
1.06
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
Class (SILICOS-IT)
Moderately 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)
-2.5

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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