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CAS 88579-23-1 1-(4,4-Dimethylthiochroman-6-yl)ethanone molecular structure lightbox
CAS RN: 88579-23-1

1-(4,4-Dimethylthiochroman-6-yl)ethanone

  • Product code: SSC-199690
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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: 5g
  • Available purity: ＞97%
  • 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 88579-23-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

88579-23-1 / 1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethanone

Standard CAS: 88579-23-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
88579-23-1
Multi CAS
No
Molecular Formula
C13H16OS
Molecular Weight
220.330000
Exact Mass
220.092186
InChI
InChI=1S/C13H16OS/c1-9(14)10-4-5-12-11(8-10)13(2,3)6-7-15-12/h4-5,8H,6-7H2,1-3H3
InChIKey
DHIVJYNSSSHXRG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
64.81
TPSA
17.07

LogP / Solubility

WLOGP
3.66
MLOGP
3.23
XLogP3
3.4
Consensus LogP
3.43
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly 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)
-1.46

Drug-likeness / Medicinal Chemistry

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

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