CAS RN: 2179-59-1
Allyl Propyl Disulfide
Product Availability
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS2179-59-1
- Purity/Analytical Methods: >99.0%
2179-59-1 / 1-(prop-2-enyldisulfanyl)propane
Basic Information
CAS
2179-59-1
Multi CAS
No
Molecular Formula
C6H12S2
Molecular Weight
148.300000
Exact Mass
148.038043
SMILES
CCCSSCC=C
InChI
InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3
InChIKey
FCSSPCOFDUKHPV-UHFFFAOYSA-N
Physical Properties
Melting Point
5 °F (NTP, 1992)
-15 °C
5 °F
Boiling Point
66-68 °C at 16 mm Hg
195.00 to 200.00 °C. @ 760.00 mm Hg
at 2.1kPa: 66-69 °C
Density
0.93 at 59 °F (NIOSH, 2024) - Less dense than water; will float
0.9289 g/cu cm at 15 °C
Relative density (water = 1): 0.9
0.999-1.005
0.93
Physical Description
Allyl propyl disulfide is a clear pale yellow liquid with a pungent odor. (NTP, 1992)
Pale-yellow liquid with a strong & irritating onion-like odor. [Note: The chief volatile component of onion oil.] [NIOSH]
PALE YELLOW LIQUID WITH PUNGENT ODOUR.
Colourless to yellowish liquid; Fruity, garlic odour
Pale-yellow liquid with a strong & irritating onion-like odor.
Appearance
Liquid
Pale-yellow liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
45.4
TPSA
50.6000
LogP / Solubility
WLOGP
2.96
MLOGP
2.6
XLogP3
2.4
Consensus LogP
2.65
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly 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)
-1.52
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
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