Basic information
- CAS
92285-01-3- Standard SMILES
C=CCSSC=CCS(=O)CC=C- InChIKey
IXELFRRANAOWSF-UHFFFAOYSA-N- Molecular formula
- C9H14OS3
- Average molar mass
- 234.4 g/mol
- Monoisotopic mass
- 234.02067859
Names & identifiers
- Preferred name
- 4,5,9-Trithiadodeca-1,6,11-triene 9-oxide
- IUPAC
- 1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-ene
- English name
- cis-4,5,9-Trithiadodeca-1,6,11-triene-9-
- Molecular formula
- C9H14OS3
- Molecular weight
- 234.4
Names & synonyms
DTXSID108939654,5,9-Trithiadodeca-1,6,11-triene 9-oxideRefChem:198491DTXCID301324014Acuagel; Adjoen1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-eneorb1694456SCHEMBL1843901SDA28499NCI60_0049384,5,9-trithiadodeca-1,6,11-triene-9-oxide3-(Prop-2-ene-1-sulfinyl)-1-[(prop-2-en-1-yl)disulfanyl]prop-1-ene
Show more names
AjoeneE/Z Ajoenecis-4,5,9-Trithiadodeca-1,6,11-triene-9-(Z)-4,5,9-Trithiadodeca-1,6,11-triene-9-oxide2-Propenyl(4,5-dithia-2,7-octadiene-1-yl) sulfoxide2-Propenyl 3-(2-propenylsulfinyl)-1-propenyl persulfideAllyl[(2E)-3-(allyldisulfanyl)-2-propen-1-yl]sulfoniumolate(2-Propenyl)[3-[(2-propenyl)sulfinyl]-1-propenyl] persulfide(Z)-1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-eneDisulfide, 2-propen-1-yl [3-(2-propen-1-ylsulfinyl)-1-propen-1-yl]
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 86.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 199
Physicochemical properties
- Boiling point
- 376 · 376.0±42.0 °C(Predicted)
- Density
- 1.181 · 1.181±0.06 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- Chloroform: slightly soluble,Ethyl Acetate: slightly soluble,Methanol: slightly soluble
- form
- Liquid
- color
- Colorless to light yellow
- LogP
- 2.536 · 2.536 (est)
- FDA UNII
- 99 A0041VG8 · 99A0041VG8
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 225 · H225-H319-H336
- Precautionary statements
- 210 · P210-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P312-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- Hazard statements
- H225-H319-H336
- Precautionary statements
- P210-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P312-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501
Chemistry & industry
Applications
UsesAjoene, a garlic-derived compound, is an antithrombotic and antifungal agent. Ajoene inhibits proliferation and induces apoptosis of human leukaemia CD34-negative cells including HL-60, U937, HEL and OCIM-I. Anticancer activities[1][2].
Suppliers22 total
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
上海一研生物科技有限公司021-69985186 13611928337 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
湖北齐飞医药化工有限公司027-59322506 18071128681 · [email protected]
上海瀚香生物科技有限公司17754423994 · [email protected]
深圳聚合生化科技有限公司
Related reactions
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Compound notes
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