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: 25ml
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25ml | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
53475-15-3 / 3-methylsulfanylbutan-2-one
Basic Information
CAS
53475-15-3
Multi CAS
Yes
Molecular Formula
C5H10OS
Molecular Weight
118.200000
Exact Mass
118.045236
InChI
InChI=1S/C5H10OS/c1-4(6)5(2)7-3/h5H,1-3H3
InChIKey
HFVLNCDRAMUMCC-UHFFFAOYSA-N
Physical Properties
Boiling Point
147.00 to 178.00 °C. @ 760.00 mm Hg
Density
0.975-0.979
Physical Description
Colourless to yellow liquid; Pungent odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
33.66
TPSA
17.07
LogP / Solubility
WLOGP
1.33
MLOGP
1.16
XLogP3
1
Consensus LogP
1.16
Log S (ESOL)
-1.28
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
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)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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