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CAS RN: 202126-48-5
5-Propyl-1,3-dithiolo[4,5-d][1,3]dithiole-2-thione
Product Availability
Choose a grade to view its available package options.
3 package records1 with current stock2 grade groups
- Product code: ICTP1635
- Purity/Analytical Methods: >93.0%(HPLC)
202126-48-5 / 2-propyl-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione
Basic Information
CAS
202126-48-5
Multi CAS
No
Molecular Formula
C7H8S5
Molecular Weight
252.500000
Exact Mass
251.922956
SMILES
CCCC1SC2=C(S1)SC(=S)S2
InChI
InChI=1S/C7H8S5/c1-2-3-4-9-5-6(10-4)12-7(8)11-5/h4H,2-3H2,1H3
InChIKey
QVGTUNLOIXSBRJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
63.44
TPSA
133.0000
LogP / Solubility
WLOGP
4.86
MLOGP
4.29
XLogP3
4.6
Consensus LogP
4.58
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.58
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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