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CAS 17823-58-4 Ethyl 3,3-Bis(methylthio)-2-cyanoacrylate molecular structure lightbox
CAS RN: 17823-58-4

Ethyl 3,3-Bis(methylthio)-2-cyanoacrylate

  • Product code: SSC-078602
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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: ＞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 17823-58-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

17823-58-4 / ethyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate

Standard CAS: 17823-58-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17823-58-4
Multi CAS
No
Molecular Formula
C8H11NO2S2
Molecular Weight
217.300000
Exact Mass
217.023121
SMILES
CCOC(=O)C(=C(SC)SC)C#N
InChI
InChI=1S/C8H11NO2S2/c1-4-11-7(10)6(5-9)8(12-2)13-3/h4H2,1-3H3
InChIKey
POABRARINOCORV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
56.3
TPSA
50.09

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
1.9
Consensus LogP
1.89
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
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)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (97.4%): Toxic in contact with skin [Danger Acute toxicity, dermal] H331 (97.4%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501

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