[email protected]
CAS 53053-51-3 METHYL 4-(METHYLTHIO)BUTYRATE molecular structure lightbox
CAS RN: 53053-51-3

METHYL 4-(METHYLTHIO)BUTYRATE

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260411 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS53053-51-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

53053-51-3 / methyl 4-methylsulfanylbutanoate

Standard CAS: 53053-51-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
53053-51-3
Multi CAS
No
Molecular Formula
C6H12O2S
Molecular Weight
148.230000
Exact Mass
148.055801
InChI
InChI=1S/C6H12O2S/c1-8-6(7)4-3-5-9-2/h3-5H2,1-2H3
InChIKey
HQDLZISNHUMXEA-UHFFFAOYSA-N

Physical Properties

Boiling Point
110.00 °C. @ 20.00 mm Hg
Density
0.953-0.957
Physical Description
colourless liquid with sweet, cheesy odour in dilute solution
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
39.63
TPSA
26.3

LogP / Solubility

WLOGP
1.3
MLOGP
1.14
XLogP3
1.4
Consensus LogP
1.28
Log S (ESOL)
-1.32
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.18
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)
-2.7

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

Customers Also Viewed

Get In Touch

Contact Us