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CAS 14109-72-9 1-METHYLTHIO-2-PROPANONE molecular structure lightbox
CAS RN: 14109-72-9

1-METHYLTHIO-2-PROPANONE

  • Product code: SSC-051571
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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 14109-72-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

14109-72-9 / 1-methylsulfanylpropan-2-one

Standard CAS: 14109-72-9 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
14109-72-9
Multi CAS
No
Molecular Formula
C4H8OS
Molecular Weight
104.170000
Exact Mass
104.029586
SMILES
CC(=O)CSC
InChI
InChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3
InChIKey
UKFADLGENFFWHR-UHFFFAOYSA-N

Physical Properties

Boiling Point
35.00 to 40.00 °C. @ 15.00 mm Hg
Density
0.967-0.973
Physical Description
colourless to pale yellow liquid with odour of melon
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
29.06
TPSA
17.07

LogP / Solubility

WLOGP
0.94
MLOGP
0.81
XLogP3
0.6
Consensus LogP
0.78
Log S (ESOL)
-0.95
Class (ESOL)
Very soluble
Log S (Ali)
-1.09
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.36
Class (SILICOS-IT)
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)
-2.69

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Flammable
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501

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