CAS RN: 136954-20-6
3-Mercaptohexyl Acetate
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTM2497
- Purity/Analytical Methods: >97.0%(GC)
136954-20-6 / 3-sulfanylhexyl acetate
Basic Information
CAS
136954-20-6
Multi CAS
No
Molecular Formula
C8H16O2S
Molecular Weight
176.280000
Exact Mass
176.087101
SMILES
CCCC(CCOC(=O)C)S
InChI
InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3
InChIKey
JUCARGIKESIVLB-UHFFFAOYSA-N
Physical Properties
Boiling Point
186.00 °C. @ 760.00 mm Hg
Density
0.991-0.996
Physical Description
clear liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.93
TPSA
26.3
LogP / Solubility
WLOGP
2.04
MLOGP
1.79
XLogP3
2.1
Consensus LogP
1.98
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
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)
-2.35
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
2
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 90 of 97 companies (only 7.2% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
Reported as not meeting GHS hazard criteria by 36 of 36 companies. For more detailed information, please visit ECHA C&L website.
