CAS RN: 137897-99-5
3,3′,5,5′-Tetrachlorodiphenyl Disulfide
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock1 grade group
- Product code: ICTT1813
- Purity/Analytical Methods: >99.0%(GC)
137897-99-5 / 1,3-dichloro-5-[(3,5-dichlorophenyl)disulfanyl]benzene
Basic Information
CAS
137897-99-5
Multi CAS
No
Molecular Formula
C12H6Cl4S2
Molecular Weight
356.100000
Exact Mass
355.863553
SMILES
C1=C(C=C(C=C1Cl)Cl)SSC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C12H6Cl4S2/c13-7-1-8(14)4-11(3-7)17-18-12-5-9(15)2-10(16)6-12/h1-6H
InChIKey
JMQANWHMOHXBEA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
84.64
TPSA
50.6000
LogP / Solubility
WLOGP
7.1
MLOGP
6.27
XLogP3
6.5
Consensus LogP
6.62
Log S (ESOL)
-6.82
Class (ESOL)
Insoluble
Log S (Ali)
-7.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.23
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- Product Code: ICTD0071
- Purity/Analytical method: >80.0%(GC)
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