CAS RN: 928-46-1
thioacetic acid S-(3-broMopropyl) ester
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS928-46-1
- Purity/Analytical Methods: >99.0%
928-46-1 / S-(3-bromopropyl) ethanethioate
Basic Information
CAS
928-46-1
Multi CAS
No
Molecular Formula
C5H9BROS
Molecular Weight
197.100000
Exact Mass
195.955750
InChI
InChI=1S/C5H9BrOS/c1-5(7)8-4-2-3-6/h2-4H2,1H3
InChIKey
HEVOPKKCJMPBGL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
41.55
TPSA
17.07
LogP / Solubility
WLOGP
2.05
MLOGP
1.8
XLogP3
1.8
Consensus LogP
1.88
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
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)
-2.47
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
1.5
