CAS RN: 628-03-5
3-METHYLBUTYL ISOTHIOCYANATE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250809 | 1g / 5g / 25g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS628-03-5
- Purity/Analytical Methods: >99.0%
628-03-5 / 1-isothiocyanato-3-methylbutane
Basic Information
CAS
628-03-5
Multi CAS
Yes
Molecular Formula
C6H11NS
Molecular Weight
129.230000
Exact Mass
129.061221
InChI
InChI=1S/C6H11NS/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3
InChIKey
JATNWMBUDXLMEO-UHFFFAOYSA-N
Physical Properties
Boiling Point
183.00 to 184.00 °C. @ 760.00 mm Hg
Density
0.939-0.945
Physical Description
Colourless to yellow liquid; Sharp green irritating aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
39.35
TPSA
12.36
LogP / Solubility
WLOGP
2.14
MLOGP
1.87
XLogP3
3.3
Consensus LogP
2.44
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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)
-1.99
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
