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CAS 25059-70-5 (2-Chloroethyl)diMethylsulfoniuM iodide molecular structure lightbox
CAS RN: 25059-70-5

(2-Chloroethyl)diMethylsulfoniuM iodide

  • Product code: SSC-120552
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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 25059-70-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

25059-70-5 / 2-chloroethyl(dimethyl)sulfanium iodide

Standard CAS: 25059-70-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25059-70-5
Multi CAS
No
Molecular Formula
C4H10ClIS
Molecular Weight
252.550000
Exact Mass
251.923650
SMILES
C[S+](C)CCCl.[I-]
InChI
InChI=1S/C4H10ClS.HI/c1-6(2)4-3-5;/h3-4H2,1-2H3;1H/q+1;/p-1
InChIKey
JOCCCKOFQRTOIM-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
34.8
TPSA
1.0000

LogP / Solubility

WLOGP
-1.89
MLOGP
-1.66
XLogP3
-1.89
Consensus LogP
-1.81
Log S (ESOL)
-0.08
Class (ESOL)
Very soluble
Log S (Ali)
-0.26
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.03
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)
-5.6

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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