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

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

Same formula

N-Formylmethionine4289-98-9 N-Formylmethionine4309-82-4 3-[[(Acetylamino)methyl]thio]propanoic acid52574-08-0

Elsewhere

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