CAS RN: 6982-46-3
Ethanethiol
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: starshine_CAS6982-46-3
- Purity/Analytical Methods: >99.0%
6982-46-3 / 2-bromoethanethiol
Basic Information
CAS
6982-46-3
Multi CAS
Yes
Molecular Formula
C2H5BRS
Molecular Weight
141.030000
Exact Mass
139.929530
InChI
InChI=1S/C2H5BrS/c3-1-2-4/h4H,1-2H2
InChIKey
NISIKGZIQILZRC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
4
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
27.65
TPSA
1.0000
LogP / Solubility
WLOGP
1.31
MLOGP
1.15
XLogP3
1.3
Consensus LogP
1.25
Log S (ESOL)
-1.47
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
Class (SILICOS-IT)
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)
-2.65
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
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