CAS RN: 136954-21-7
3-MERCAPTOHEXYL BUTYRATE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251117 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS136954-21-7
- Purity/Analytical Methods: >99.0%
136954-21-7 / 3-sulfanylhexyl butanoate
Basic Information
CAS
136954-21-7
Multi CAS
No
Molecular Formula
C10H20O2S
Molecular Weight
204.330000
Exact Mass
204.118401
SMILES
CCCC(CCOC(=O)CCC)S
InChI
InChI=1S/C10H20O2S/c1-3-5-9(13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3
InChIKey
TZNJKOLXWHXDAF-UHFFFAOYSA-N
Physical Properties
Boiling Point
196.00 °C. @ 760.00 mm Hg
Density
0.960-0.965
Physical Description
clear liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.9
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.17
TPSA
26.3
LogP / Solubility
WLOGP
2.82
MLOGP
2.48
XLogP3
2.9
Consensus LogP
2.73
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly 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)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 90 of 92 companies (only 2.2% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
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