CAS RN: 598-03-8
Dipropyl Sulfone
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock2 grade groups
- Product code: ICTD1171
- Purity/Analytical Methods: >99.0%(GC)
598-03-8 / 1-propylsulfonylpropane
Basic Information
CAS
598-03-8
Multi CAS
No
Molecular Formula
C6H14O2S
Molecular Weight
150.240000
Exact Mass
150.071451
InChI
InChI=1S/C6H14O2S/c1-3-5-9(7,8)6-4-2/h3-6H2,1-2H3
InChIKey
JEXYCADTAFPULN-UHFFFAOYSA-N
Physical Properties
Physical Description
mp = 29.5 deg C; [ChemIDplus] White odorless solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
39.24
TPSA
34.14
LogP / Solubility
WLOGP
1.22
MLOGP
1.07
XLogP3
1.4
Consensus LogP
1.23
Log S (ESOL)
-1.28
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.13
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)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
4-Methyl-1,3,2-dioxathiolane 2-Oxide (mixture of isomers)
- CAS RN: 1469-73-4
- Product Code: SSC-057777
-
-
-
-
-
