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CAS 20821-66-3 Allyl Dimethyldithiocarbamate molecular structure lightbox
CAS RN: 20821-66-3

Allyl Dimethyldithiocarbamate

  • Product code: SSC-097922
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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: 5g
  • Available purity: ≥98%
  • 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 20821-66-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 0 Out of Stock Beijing Inquiry

20821-66-3 / prop-2-enyl N,N-dimethylcarbamodithioate

Standard CAS: 20821-66-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20821-66-3
Multi CAS
No
Molecular Formula
C6H11NS2
Molecular Weight
161.300000
Exact Mass
161.033292
SMILES
CN(C)C(=S)SCC=C
InChI
InChI=1S/C6H11NS2/c1-4-5-9-6(8)7(2)3/h4H,1,5H2,2-3H3
InChIKey
ZFMLVJCASVPGIT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
48.94
TPSA
3.24

LogP / Solubility

WLOGP
1.75
MLOGP
1.54
XLogP3
1.9
Consensus LogP
1.73
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
Class (SILICOS-IT)
Moderately 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)
-2.46

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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