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CAS 25709-55-1 1-(2-ethoxy-2-oxoethyl)tetrahydrothiophenium bromide molecular structure lightbox
CAS RN: 25709-55-1

1-(2-ethoxy-2-oxoethyl)tetrahydrothiophenium bromide

  • Product code: SSC-122162
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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 25709-55-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

25709-55-1 / ethyl 2-(thiolan-1-ium-1-yl)acetate bromide

Standard CAS: 25709-55-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25709-55-1
Multi CAS
No
Molecular Formula
C8H15BrO2S
Molecular Weight
255.170000
Exact Mass
253.997610
SMILES
CCOC(=O)C[S+]1CCCC1.[Br-]
InChI
InChI=1S/C8H15O2S.BrH/c1-2-10-8(9)7-11-5-3-4-6-11;/h2-7H2,1H3;1H/q+1;/p-1
InChIKey
ZYHTVZIDRZGIMI-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
47.83
TPSA
26.3

LogP / Solubility

WLOGP
-2.03
MLOGP
-1.78
XLogP3
-2.03
Consensus LogP
-1.95
Log S (ESOL)
0.06
Class (ESOL)
Highly soluble
Log S (Ali)
-0.18
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.01
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.72

Drug-likeness / Medicinal Chemistry

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

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