CAS RN: 2885-00-9
1-Octadecanethiol
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTO0005
- Purity/Analytical Methods: >97.0%(GC)(T)
2885-00-9 / octadecane-1-thiol
Basic Information
CAS
2885-00-9
Multi CAS
No
Molecular Formula
C18H38S
Molecular Weight
286.600000
Exact Mass
286.269422
InChI
InChI=1S/C18H38S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3
InChIKey
QJAOYSPHSNGHNC-UHFFFAOYSA-N
Physical Properties
Melting Point
77 °F (NIOSH, 2024)
24-31 °C
77 °F
Density
0.85 (NIOSH, 2024) - Less dense than water; will float
Relative density (water = 1): 0.85
0.85
Physical Description
1-octadecanethiol appears as white powder with an extremely unpleasant smell. May be harmful by ingestion, inhalation or through skin contact. Eye, skin and respiratory irritant.
Greasy, white semi-solid with a disagreeable, offensive odor; [CHEMINFO]
OILY WHITE SOLID IN VARIOUS FORMS WITH CHARACTERISTIC ODOUR.
Solid or liquid (above 77 °F).
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
1
Rotatable bonds
16
H-bond acceptors
1
H-bond donors
1
Molar refractivity
93.4
TPSA
1.0000
LogP / Solubility
WLOGP
7.18
MLOGP
6.33
XLogP3
9.4
Consensus LogP
7.64
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.4
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
1-Undecanethiol
- CAS RN: 5332-52-5
- Product Code: ICTU0066
- Purity/Analytical method: >96.0%(GC)
-
-
-
-
-
