CAS RN: 1551-21-9
Isopropyl Methyl Sulfide
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: ICTI0483
- Purity/Analytical Methods: >97.0%(GC)
1551-21-9 / 2-methylsulfanylpropane
Basic Information
CAS
1551-21-9
Multi CAS
No
Molecular Formula
C4H10S
Molecular Weight
90.190000
Exact Mass
90.050321
SMILES
CC(C)SC
InChI
InChI=1S/C4H10S/c1-4(2)5-3/h4H,1-3H3
InChIKey
ROSSIHMZZJOVOU-UHFFFAOYSA-N
Physical Properties
Melting Point
-101.48 °C
Boiling Point
82.00 to 83.00 °C. @ 0.00 mm Hg
Physical Description
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
5
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
28.65
TPSA
25.3000
LogP / Solubility
WLOGP
1.76
MLOGP
1.53
XLogP3
1.7
Consensus LogP
1.66
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
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)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1
Safety & Transport
Pictogram(s)
Flammable
Signal
Danger
GHS Hazard Statements
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
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Allyl Methyl Sulfide
- CAS RN: 10152-76-8
- Product Code: ICTA1117
- Purity/Analytical method: >97.0%(GC)
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