CAS RN: 4426-79-3
sec-Butyl Isothiocyanate
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTI0481
- Purity/Analytical Methods: >98.0%(GC)
4426-79-3 / 2-isothiocyanatobutane
Basic Information
CAS
4426-79-3
Multi CAS
Yes
Molecular Formula
C5H9NS
Molecular Weight
115.200000
Exact Mass
115.045570
InChI
InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3
InChIKey
TUFJIDJGIQOYFY-UHFFFAOYSA-N
Physical Properties
Density
0.938-0.946
Physical Description
Colourless to yellow liquid; Sharp green slightly irritating aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
34.78
TPSA
12.36
LogP / Solubility
WLOGP
1.89
MLOGP
1.65
XLogP3
2.8
Consensus LogP
2.11
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.22
Class (SILICOS-IT)
Moderately 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)
-2.08
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
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