Alliin

C₆H₁₁NO₃SCAS 556-27-4177.22 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid Primary amine Sulfoxide

Properties

Molecular formula: C₆H₁₁NO₃S
Molar mass: 177.22 g/mol
Exact mass: 177.0460 Da
Melting point: 165 °C
logP: -0.67Crippen estimate
Polar surface area: 80.4 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 5
Stereocentres: S, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

556-27-4

SMILES

C=CC[S@](=O)C[C@H](N)C(=O)O

InChIKey

XUHLIQGRKRUKPH-DYEAUMGKSA-N

InChI

InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1

Weigh it out

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

Names and synonyms

7 names

L-Cysteine, S-2-propen-1-yl-, S-oxide, [S(S)]-
Alanine, 3-(allylsulfinyl)-, (S)-L-
L-Alanine, 3-(2-propenylsulfinyl)-, (S)-
Alanine, 3-(allylsulfinyl)-
L-Alanine, 3-[(S)-2-propenylsulfinyl]-
S-Allyl-L-cysteine-(+)-sulfoxide
(+)-L-Alliin

Work with Alliin

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

s-Allylglycine16338-48-057 % similar D-Allylglycine54594-06-857 % similar Allylglycine7685-44-157 % similar D-2-Allylglycine hydrochloride108412-04-053 % similar L-2-Allylglycine hydrochloride195316-72-453 % similar S-Allylcysteine21593-77-150 % similar S-Methyl-L-cysteine sulfoxide6853-87-850 % similar D-Cystine349-46-244 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-Formylmethionine4289-98-9 N-Formylmethionine4309-82-4 3-((Acetamidomethyl)thio)propanoic acid52574-08-0

Elsewhere

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