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CAS 16002-29-2 dimethyl 2,2′-thiobisacetate molecular structure lightbox
CAS RN: 16002-29-2

dimethyl 2,2′-thiobisacetate

  • Product code: SSC-068005
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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: 100g
  • 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 16002-29-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Shanghai Inquiry

16002-29-2 / methyl 2-(2-methoxy-2-oxoethyl)sulfanylacetate

Standard CAS: 16002-29-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16002-29-2
Multi CAS
No
Molecular Formula
C6H10O4S
Molecular Weight
178.210000
Exact Mass
178.029980
SMILES
COC(=O)CSCC(=O)OC
InChI
InChI=1S/C6H10O4S/c1-9-5(7)3-11-4-6(8)10-2/h3-4H2,1-2H3
InChIKey
ZQUQLLPRRJVUES-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
41.36
TPSA
52.6

LogP / Solubility

WLOGP
0.07
MLOGP
0.06
XLogP3
0.7
Consensus LogP
0.28
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-1.07
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.35
Class (SILICOS-IT)
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)
-3.76

Drug-likeness / Medicinal Chemistry

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

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