chempirical

S-Allylcysteine

C6H11NO2SCAS 21593-77-1161.22 g/mol

Open in Covalent MOL file
SNH2OOH
AlkeneCarboxylic acidPrimary amineSulfide

Properties

Molecular formula
C6H11NO2S
Molar mass
161.22 g/mol
Exact mass
161.0510 Da
Melting point
218–219 °C
logP
0.32Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
5
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
21593-77-1
SMILES
C=CCSC[C@H](N)C(=O)O
InChIKey
ZFAHNWWNDFHPOH-YFKPBYRVSA-N
InChI
InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1

Weigh it out

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

Names and synonyms

16 names · show all
  • L-Cysteine, S-2-propen-1-yl-
  • Alanine, 3-(allylthio)-, L-
  • L-Cysteine, S-2-propenyl-
  • Alanine, 3-(allylthio)-
  • S-2-Propen-1-yl-L-cysteine
  • S-Allyl-L-cysteine
  • 3-(Allylthio)-L-alanine
  • S-2-Propenylcysteine
  • S-(2-Propenyl)-L-cysteine
  • Deoxyalliin
  • (+)-S-Allylcysteine
  • NSC 96449
  • PMK-S 005
  • (2R)-2-Amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid
  • (2R)-2-Azaniumyl-3-prop-2-enylsulfanylpropanoate
  • S-1-Propenylmercaptocysteine

Work with S-Allylcysteine

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

Dl-lanthionine3183-08-267 % similar Djenkolic acid498-59-963 % similar D-Cystine349-46-261 % similar Cystine923-32-061 % similar Allylglycine7685-44-161 % similar Cystine dihydrochloride30925-07-656 % similar L-Cystine, hydrochloride (1:?)34760-60-656 % similar D-2-Allylglycine hydrochloride108412-04-056 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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