Allicin

CAT: 0127-BUP13916-04Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP13916-04Size:500 mg

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CAS Number

539-86-6

Purity

=95%

Smiles

O=S(SCC=C)CC=C

Chemical Information

Allicin

Allicin is a sulfoxide and a botanical anti-fungal agent. It has a role as an antibacterial agent.

CAS Number	539-86-6
PubChem CID	65036
IUPAC Name	3-prop-2-enylsulfinylsulfanylprop-1-ene
Molecular Formula	C6H10OS2
Molecular Weight	162.3
XLogP	1.3
Topological Polar Surface Area	61.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	9
Formal Charge	0
Complexity	120

SMILES

C=CCSS(=O)CC=C

InChI

InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2

InChIKey

JDLKFOPOAOFWQN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 539-86-6

CID: 65036

Formula: C6H10OS2

MW: 162.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	162.3
XLogP3	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	162.01730729
Monoisotopic Mass	162.01730729
Topological Polar Surface Area	61.6 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	120
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BUP04581-01	Alliin
BUP21464-01	(±) -Alliin