CAS RN: 16260-48-3
3,7-Dithia-1,9-nonanediol
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTD2845
- Purity/Analytical Methods: >92.0%(GC)
16260-48-3 / 2-[3-(2-hydroxyethylsulfanyl)propylsulfanyl]ethanol
Basic Information
CAS
16260-48-3
Multi CAS
No
Molecular Formula
C7H16O2S2
Molecular Weight
196.300000
Exact Mass
196.059172
SMILES
C(CSCCO)CSCCO
InChI
InChI=1S/C7H16O2S2/c8-2-6-10-4-1-5-11-7-3-9/h8-9H,1-7H2
InChIKey
JIJWGPUMOGBVMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
53.44
TPSA
40.46
LogP / Solubility
WLOGP
0.83
MLOGP
0.73
XLogP3
0.4
Consensus LogP
0.65
Log S (ESOL)
-1.05
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.58
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)
-3.33
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
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