CAS RN: 534-25-8
3H-1,2-DITHIOLE-3-THIONE
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS534-25-8
- Purity/Analytical Methods: >99.0%
534-25-8 / dithiole-3-thione
Basic Information
CAS
534-25-8
Multi CAS
Yes
Molecular Formula
C3H2S3
Molecular Weight
134.300000
Exact Mass
133.931864
InChI
InChI=1S/C3H2S3/c4-3-1-2-5-6-3/h1-2H
InChIKey
LZENMJMJWQSSNJ-UHFFFAOYSA-N
Physical Properties
Melting Point
81 - 82 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
6
Aromatic heavy atom count
5
H-bond acceptors
3
Molar refractivity
33.03
TPSA
82.7000
LogP / Solubility
WLOGP
2.54
MLOGP
2.23
XLogP3
1.2
Consensus LogP
1.99
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-1.74
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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