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CAS 81069-02-5 3,3′-Dithiobis(sulfosuccinimidylpropionate) molecular structure lightbox
CAS RN: 81069-02-5

3,3′-Dithiobis(sulfosuccinimidylpropionate)

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250925 5mg / 25mg / 100mg / 500mg Confirm by inquiry Shanghai, Shandong, Chongqing, Guangdong Inquiry
  • Product code: starshine_CAS81069-02-5
  • Purity/Analytical Methods: >99.0%
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81069-02-5 / 1-[3-[[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

Standard CAS: 81069-02-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81069-02-5
Multi CAS
Yes
Molecular Formula
C14H16N2O14S4
Molecular Weight
564.600000
Exact Mass
563.948438
InChI
InChI=1S/C14H16N2O14S4/c17-9-5-7(33(23,24)25)13(21)15(9)29-11(19)1-3-31-32-4-2-12(20)30-16-10(18)6-8(14(16)22)34(26,27)28/h7-8H,1-6H2,(H,23,24,25)(H,26,27,28)
InChIKey
VOTJUWBJENROFB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.57
Rotatable bonds
11
H-bond acceptors
14
H-bond donors
2
Molar refractivity
109.95
TPSA
236.1

LogP / Solubility

WLOGP
-1.9
MLOGP
-1.63
XLogP3
-2.1
Consensus LogP
-1.88
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.52

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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