CAS RN: 2253-73-8
Isopropyl Isothiocyanate
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock1 grade group
- Product code: SSC-110145
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5ml, 10ml, 25ml, 100ml
- Available purity: >97%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
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2253-73-8 / 2-isothiocyanatopropane
Basic Information
CAS
2253-73-8
Multi CAS
No
Molecular Formula
C4H7NS
Molecular Weight
101.170000
Exact Mass
101.029920
SMILES
CC(C)N=C=S
InChI
InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3
InChIKey
VHBFEIBMZHEWSX-UHFFFAOYSA-N
Physical Properties
Density
0.947-0.955
Physical Description
Colourless liquid; Penetrating mustard-like aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
30.16
TPSA
12.36
LogP / Solubility
WLOGP
1.5
MLOGP
1.31
XLogP3
2.4
Consensus LogP
1.74
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
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)
-2.27
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
