CAS RN: 10152-76-8
Allyl Methyl Sulfide
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock2 grade groups
- Product code: ICTA1117
- Purity/Analytical Methods: >97.0%(GC)
10152-76-8 / 3-methylsulfanylprop-1-ene
Allyl methyl sulfide | 1-Propene, 3-(methylthio)- | 3-methylsulfanylprop-1-ene
Basic Information
CAS
10152-76-8
Multi CAS
Yes
Molecular Formula
C4H8S
Molecular Weight
88.170000
Exact Mass
88.034671
SMILES
CSCC=C
InChI
InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3
InChIKey
NVLPQIPTCCLBEU-UHFFFAOYSA-N
Synonyms
Allyl methyl sulfide
1-Propene, 3-(methylthio)-
3-methylsulfanylprop-1-ene
3-methylthio-1-propene
Allyl methyl sulphide
Physical Properties
Boiling Point
92.00 to 93.00 °C. @ 760.00 mm Hg
Computed Properties
Structural Parameters
Heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
28.58
TPSA
25.3000
LogP / Solubility
WLOGP
1.54
MLOGP
1.34
XLogP3
1.5
Consensus LogP
1.46
Log S (ESOL)
-1.22
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
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)
-2.17
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (95.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501
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