Allicin

C6H10OS2CAS 539-86-6162.26 g/mol

Open in Covalent MOL file
SSO
Alkene

Properties

Molecular formula
C6H10OS2
Molar mass
162.26 g/mol
Exact mass
162.0173 Da
Density
1.112 g/mL (at 20 °C)
Melting point
37 °C (decomposes)
logP
1.76Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
539-86-6
SMILES
C=CCSS(=O)CC=C
InChIKey
JDLKFOPOAOFWQN-UHFFFAOYSA-N
InChI
InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

11 names
  • 2-Propene-1-sulfinothioic acid, S-2-propen-1-yl ester
  • 2-Propene-1-sulfinic acid, thio-, S-allyl ester
  • 2-Propene-1-sulfinothioic acid, S-2-propenyl ester
  • Diallyl thiosulfinate
  • Thio-2-propene-1-sulfinic acid S-allyl ester
  • Alliosan
  • Allisure liquid
  • Allimed
  • Dianyctrsnlgide
  • 3-[(Prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene
  • 3-Prop-2-enylsulfinylsulfanylprop-1-ene

Work with Allicin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Diallyl disulfide2179-57-938 % similar Diallyl sulfide592-88-138 % similar Diallyl trisulfide2050-87-535 % similar Allyl methyl sulfide10152-76-833 % similar Allyl methyl disulfide2179-58-031 % similar Alliin556-27-430 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia