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CAS 42841-31-6 3 3′-DITHIOBIS(PROPIONITRILE) 98 molecular structure lightbox
CAS RN: 42841-31-6

3 3′-DITHIOBIS(PROPIONITRILE) 98

  • Product code: SSC-151113
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 42841-31-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

42841-31-6 / 3-(2-cyanoethyldisulfanyl)propanenitrile

Standard CAS: 42841-31-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
42841-31-6
Multi CAS
No
Molecular Formula
C6H8N2S2
Molecular Weight
172.300000
Exact Mass
172.012891
InChI
InChI=1S/C6H8N2S2/c7-3-1-5-9-10-6-2-4-8/h1-2,5-6H2
InChIKey
HHEYGEJOMQFDFN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
45.38
TPSA
47.58

LogP / Solubility

WLOGP
2.2
MLOGP
1.93
XLogP3
0.3
Consensus LogP
1.48
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly 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)
-2.21

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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