CAS RN: 502-55-6
DIETHYL DITHIOBIS(THIONOFORMATE)
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS502-55-6
- Purity/Analytical Methods: >99.0%
502-55-6 / O-ethyl (ethoxycarbothioyldisulfanyl)methanethioate
Basic Information
CAS
502-55-6
Multi CAS
Yes
Molecular Formula
C6H10O2S4
Molecular Weight
242.400000
Exact Mass
241.956364
InChI
InChI=1S/C6H10O2S4/c1-3-7-5(9)11-12-6(10)8-4-2/h3-4H2,1-2H3
InChIKey
FVIGODVHAVLZOO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
63.63
TPSA
18.46
LogP / Solubility
WLOGP
3.01
MLOGP
2.65
XLogP3
3.2
Consensus LogP
2.95
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
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)
-2.06
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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