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CAS 69708-38-9 4′-(isopropylthio)propiophenone molecular structure lightbox
CAS RN: 69708-38-9

4′-(isopropylthio)propiophenone

  • Product code: SSC-179437
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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 69708-38-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

69708-38-9 / 1-(4-propan-2-ylsulfanylphenyl)propan-1-one

Standard CAS: 69708-38-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
69708-38-9
Multi CAS
No
Molecular Formula
C12H16OS
Molecular Weight
208.320000
Exact Mass
208.092186
InChI
InChI=1S/C12H16OS/c1-4-12(13)10-5-7-11(8-6-10)14-9(2)3/h5-9H,4H2,1-3H3
InChIKey
VCQWZCYOFXBZGB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
62.06
TPSA
17.07

LogP / Solubility

WLOGP
3.78
MLOGP
3.33
XLogP3
3.7
Consensus LogP
3.6
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-1.31

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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