CAS RN: 51755-85-2
3-(Methylthio)hexyl acetate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250212 | 1g / 5g / 25g / 100g | Confirm by inquiry | Shanghai, Shandong | 8-10 business days | Inquiry |
- Product code: starshine_CAS51755-85-2
- Purity/Analytical Methods: >99.0%
51755-85-2 / 3-methylsulfanylhexyl acetate
Basic Information
CAS
51755-85-2
Multi CAS
No
Molecular Formula
C9H18O2S
Molecular Weight
190.310000
Exact Mass
190.102751
InChI
InChI=1S/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3
InChIKey
VIQXICKUKPVFRK-UHFFFAOYSA-N
Physical Properties
Density
0.982-0.990
Physical Description
colourless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
53.46
TPSA
26.3
LogP / Solubility
WLOGP
2.47
MLOGP
2.17
XLogP3
2.4
Consensus LogP
2.35
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.67
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
