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CAS 1391914-41-2 Propargyl-PEG1-SS-alcohol molecular structure lightbox
CAS RN: 1391914-41-2

Propargyl-PEG1-SS-alcohol

  • Product code: SSC-049597
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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: ≥95%
  • 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 1391914-41-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1391914-41-2 / 2-(2-prop-2-ynoxyethyldisulfanyl)ethanol

Standard CAS: 1391914-41-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391914-41-2
Multi CAS
No
Molecular Formula
C7H12O2S2
Molecular Weight
192.300000
Exact Mass
192.027872
SMILES
C#CCOCCSSCCO
InChI
InChI=1S/C7H12O2S2/c1-2-4-9-5-7-11-10-6-3-8/h1,8H,3-7H2
InChIKey
WFZUBJGVOIBKLI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.71
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
51.65
TPSA
29.46

LogP / Solubility

WLOGP
1.01
MLOGP
0.89
XLogP3
0.2
Consensus LogP
0.7
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.59
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)
-3.18

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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