E/Z Ajoene

CAT: 0024-sc-479418Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-479418Size:1 mg

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CAS Number

92285-01-3

Chemical Information

Ajoene

(E)-Ajoene is a sulfoxide.

CAS Number	92285-01-3
PubChem CID	5386591
IUPAC Name	(E)-1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-ene
Molecular Formula	C9H14OS3
Molecular Weight	234.4
XLogP	1.7
Topological Polar Surface Area	86.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Heavy Atom Count	13
Formal Charge	0
Complexity	199

SMILES

C=CCSS/C=C/CS(=O)CC=C

InChI

InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+

InChIKey

IXELFRRANAOWSF-FNORWQNLSA-N

Chemical Structure

2D Structure

CAS: 92285-01-3

CID: 5386591

Formula: C9H14OS3

MW: 234.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	234.4
XLogP3	1.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	234.02067859
Monoisotopic Mass	234.02067859
Topological Polar Surface Area	86.9 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	199
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-396094	(E/Z) -Trelnarizine
sc-268720	Cinnamaldoxime, (E) + (Z)
sc-200415A	8 (S),15 (S) -DiHETE (Z, E, Z, E)
sc-200415	8 (S),15 (S) -DiHETE (Z, E, Z, E)
sc-279727	N-Butylidenephthalide, (E) + (Z)
sc-474062	(E/Z) -Tamoxifen-d5
sc-497819	Fenaminstrobin (E/Z Mixture)
sc-474792	(E/Z) -Trelnarizine-d8
sc-211405	(E/Z) -Flupentixol Dihydrochloride
sc-507130	5 (E),8 (Z),11 (Z),14 (Z) -Eicosatetraenoic acid

Catalog	Name
MBS5802451	Ajoene
T36448-01	(E) -Ajoene
MBS5802514	(E)-Ajoene
AR-A01535-01	(Z) -Ajoene
AR-A01536-01	(Z) -Ajoene-D5
AR-A01534-01	(E) -Ajoene-D5
448030-01	E/Z Ajoene-d14
TRC-A358645-1MG	E- Ajoene (~20% in Ethyl Acetate)
448029-01	E/Z Ajoene (~20% in Ethyl Acetate) discontinued