CAS RN: 19872-52-7
4-Mercapto-4-methyl-2-pentanone
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251217 | 1g / 5g / 25g / 100g | Confirm by inquiry | Shanghai, Shandong, Guangdong | Inquiry |
- Product code: ICTM3271
- Purity/Analytical Methods: >98.0%(GC)(T)
19872-52-7 / 4-methyl-4-sulfanylpentan-2-one
Basic Information
CAS
19872-52-7
Multi CAS
No
Molecular Formula
C6H12OS
Molecular Weight
132.230000
Exact Mass
132.060886
SMILES
CC(=O)CC(C)(C)S
InChI
InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
InChIKey
QRNZMFDCKKEPSX-UHFFFAOYSA-N
Physical Properties
Density
1.032-1.037
Physical Description
colourless to pale yellow liquid; roasted meaty aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.36
TPSA
17.07
LogP / Solubility
WLOGP
1.67
MLOGP
1.46
XLogP3
0.8
Consensus LogP
1.31
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.15
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)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Flammable
Irritant
Signal
Warning
GHS Hazard Statements
H226 (28.8%): Flammable liquid and vapor [Warning Flammable liquids]
H315 (24.5%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (27.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (27%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501
