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CAS 72022-68-5 BIS(TETRAETHYLAMMONIUM) BIS(2-THIOXO-1,3-DITHIOLE-4,5-DITHIOLATO)ZINCATE molecular structure lightbox
CAS RN: 72022-68-5

BIS(TETRAETHYLAMMONIUM) BIS(2-THIOXO-1,3-DITHIOLE-4,5-DITHIOLATO)ZINCATE

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3 package records0 with current stock1 grade group
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Batchno.20250608 100mg Out of stock Inquiry
Batchno.20250205 1g Out of stock Inquiry
Batchno.20250816 250mg Out of stock Inquiry
  • Product code: starshine_CAS72022-68-5
  • Purity/Analytical Methods: >99.0%
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72022-68-5 / zinc;bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolate);bis(tetraethylazanium)

Standard CAS: 72022-68-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
72022-68-5
Multi CAS
Yes
Molecular Formula
C22H40N2S10Zn
Molecular Weight
718.600000
Exact Mass
715.969003
InChI
InChI=1S/2C8H20N.2C3H2S5.Zn/c2*1-5-9(6-2,7-3)8-4;2*4-1-2(5)8-3(6)7-1;/h2*5-8H2,1-4H3;2*4-5H;/q2*+1;;;+2/p-4
InChIKey
TXRIVAQWJHZFOT-UHFFFAOYSA-J

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
10
Fraction Csp3
0.73
Rotatable bonds
8
H-bond acceptors
10
Molar refractivity
173.43
TPSA
169.0000

LogP / Solubility

WLOGP
8.46
MLOGP
7.51
XLogP3
8.46
Consensus LogP
8.14
Log S (ESOL)
-9.31
Class (ESOL)
Insoluble
Log S (Ali)
-11.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.09

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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