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CAS 23550-40-5 4-Methyl-4-methylthio-2-pentanone molecular structure lightbox
CAS RN: 23550-40-5

4-Methyl-4-methylthio-2-pentanone

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250516 5g / 25g / 100g Confirm by inquiry Shandong Inquiry
  • Product code: SSC-114519
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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: 100g
  • 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 23550-40-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Shanghai Inquiry

23550-40-5 / 4-methyl-4-methylsulfanylpentan-2-one

Standard CAS: 23550-40-5 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
23550-40-5
Multi CAS
No
Molecular Formula
C7H14OS
Molecular Weight
146.250000
Exact Mass
146.076536
SMILES
CC(=O)CC(C)(C)SC
InChI
InChI=1S/C7H14OS/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3
InChIKey
DHANVOSHQILVNQ-UHFFFAOYSA-N

Physical Properties

Boiling Point
78.00 °C. @ 15.00 mm Hg
Density
0.964

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.86
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
42.89
TPSA
17.07

LogP / Solubility

WLOGP
2.11
MLOGP
1.85
XLogP3
1.1
Consensus LogP
1.69
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
Class (SILICOS-IT)
Moderately 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)
-2.12

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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