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CAS 10220-46-9 Octadecyl Thioglycolate molecular structure lightbox
CAS RN: 10220-46-9

Octadecyl Thioglycolate

  • Product code: SSC-003480
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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 10220-46-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

10220-46-9 / octadecyl 2-sulfanylacetate

Stearyl thioglycolate | Octadecyl mercaptoacetate | octadecylmercaptoacetate

Standard CAS: 10220-46-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10220-46-9
Multi CAS
No
Molecular Formula
C20H40O2S
Molecular Weight
344.600000
Exact Mass
344.274902
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CS
InChI
InChI=1S/C20H40O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19-23/h23H,2-19H2,1H3
InChIKey
JQTFPHLEQLLQOT-UHFFFAOYSA-N
Synonyms
Stearyl thioglycolate Octadecyl mercaptoacetate octadecylmercaptoacetate RefChem:167705 233-533-4

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.95
Rotatable bonds
18
H-bond acceptors
3
H-bond donors
1
Molar refractivity
104.36
TPSA
26.3

LogP / Solubility

WLOGP
6.72
MLOGP
5.93
XLogP3
9.1
Consensus LogP
7.25
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.64
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
No
Log Kp (skin permeation)
-0.05

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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