CAS RN: 591-82-2
Isobutyl 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.20250206 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-167501
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5ml
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5ml | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
591-82-2 / 1-isothiocyanato-2-methylpropane
Basic Information
CAS
591-82-2
Multi CAS
Yes
Molecular Formula
C5H9NS
Molecular Weight
115.200000
Exact Mass
115.045570
InChI
InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3
InChIKey
NSDDRJXKROCWRZ-UHFFFAOYSA-N
Physical Properties
Density
0.935-0.945
Physical Description
Colourless to yellow liquid; Green pungent aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
34.73
TPSA
12.36
LogP / Solubility
WLOGP
1.75
MLOGP
1.53
XLogP3
2.8
Consensus LogP
2.03
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.1
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)
-2.18
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
