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CAS 2968-13-0 (4-FLUOROPHENYLTHIO)ACETONE molecular structure lightbox
CAS RN: 2968-13-0

(4-FLUOROPHENYLTHIO)ACETONE

  • Product code: SSC-132748
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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: ≥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 2968-13-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

2968-13-0 / 1-(4-fluorophenyl)sulfanylpropan-2-one

Standard CAS: 2968-13-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
2968-13-0
Multi CAS
Yes
Molecular Formula
C9FH9OS
Molecular Weight
184.230000
Exact Mass
184.035814
InChI
InChI=1S/C9H9FOS/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5H,6H2,1H3
InChIKey
MKJQBSVPZYELIJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
47.81
TPSA
17.07

LogP / Solubility

WLOGP
2.51
MLOGP
2.2
XLogP3
2.3
Consensus LogP
2.34
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.3
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)
-2.06

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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