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CAS 27458-90-8 Di-tert-dodecyl Disulfide (mixture of isomers) molecular structure lightbox
CAS RN: 27458-90-8

Di-tert-dodecyl Disulfide (mixture of isomers)

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27458-90-8 / 2-methyl-2-(2-methylundecan-2-yldisulfanyl)undecane

Standard CAS: 27458-90-8 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
27458-90-8
Multi CAS
No
Molecular Formula
C24H50S2
Molecular Weight
402.800000
Exact Mass
402.335394
SMILES
CCCCCCCCCC(C)(C)SSC(C)(C)CCCCCCCCC
InChI
InChI=1S/C24H50S2/c1-7-9-11-13-15-17-19-21-23(3,4)25-26-24(5,6)22-20-18-16-14-12-10-8-2/h7-22H2,1-6H3
InChIKey
LEDIWWJKWAMGLD-UHFFFAOYSA-N

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
1
Rotatable bonds
19
H-bond acceptors
2
Molar refractivity
128.56
TPSA
50.6000

LogP / Solubility

WLOGP
10.21
MLOGP
9.01
XLogP3
11.1
Consensus LogP
10.11
Log S (ESOL)
-7.51
Class (ESOL)
Insoluble
Log S (Ali)
-10.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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