CAS RN: 4253-89-8
Diisopropyl Disulfide
Product Availability
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3 package records2 with current stock1 grade group
- Product code: ICTD2582
- Purity/Analytical Methods: >98.0%(GC)
4253-89-8 / 2-(propan-2-yldisulfanyl)propane
Basic Information
CAS
4253-89-8
Multi CAS
Yes
Molecular Formula
C6H14S2
Molecular Weight
150.300000
Exact Mass
150.053693
InChI
InChI=1S/C6H14S2/c1-5(2)7-8-6(3)4/h5-6H,1-4H3
InChIKey
LZAZXBXPKRULLB-UHFFFAOYSA-N
Physical Properties
Melting Point
-69 °C
Boiling Point
175.00 to 177.00 °C. @ 760.00 mm Hg
Density
0.843-0.847
Physical Description
Liquid
colourless liquid with a sulfurous, oniony odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
45.45
TPSA
50.6000
LogP / Solubility
WLOGP
3.18
MLOGP
2.8
XLogP3
2.5
Consensus LogP
2.83
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly 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)
-1.38
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
