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CAS 58721-01-0 2,2,4,4-Tetramethyl-3-thietanone molecular structure lightbox
CAS RN: 58721-01-0

2,2,4,4-Tetramethyl-3-thietanone

  • Product code: SSC-167039
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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 58721-01-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

58721-01-0 / 2,2,4,4-tetramethylthietan-3-one

Standard CAS: 58721-01-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58721-01-0
Multi CAS
Yes
Molecular Formula
C7H12OS
Molecular Weight
144.240000
Exact Mass
144.060886
InChI
InChI=1S/C7H12OS/c1-6(2)5(8)7(3,4)9-6/h1-4H3
InChIKey
RDTYEOXWKJSNTK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.86
H-bond acceptors
2
Molar refractivity
40.76
TPSA
17.07

LogP / Solubility

WLOGP
1.86
MLOGP
1.63
XLogP3
1.7
Consensus LogP
1.73
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.14
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)
-2.28

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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