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CAS 87476-15-1 5-(2-ETHYLTHIO PROPYL)-1,3-CYCLOHEXANEDIONE molecular structure lightbox
CAS RN: 87476-15-1

5-(2-ETHYLTHIO PROPYL)-1,3-CYCLOHEXANEDIONE

  • Product code: SSC-197469
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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 87476-15-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

87476-15-1 / 5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione

Standard CAS: 87476-15-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
87476-15-1
Multi CAS
No
Molecular Formula
C11H18O2S
Molecular Weight
214.330000
Exact Mass
214.102751
InChI
InChI=1S/C11H18O2S/c1-3-14-8(2)4-9-5-10(12)7-11(13)6-9/h8-9H,3-7H2,1-2H3
InChIKey
LOCUWOGARRGULQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.82
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
59.57
TPSA
34.14

LogP / Solubility

WLOGP
2.46
MLOGP
2.16
XLogP3
1.7
Consensus LogP
2.11
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly 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
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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