chempirical

N,S-Diacetylcysteine

C7H11NO4SCAS 18725-37-6205.23 g/mol

Open in Covalent MOL file
OSNHOOOH
Carboxylic acidSulfide

Properties

Molecular formula
C7H11NO4S
Molar mass
205.23 g/mol
Exact mass
205.0409 Da
Melting point
111–112 °C
logP
0.70Crippen estimate
Polar surface area
87.0 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
4
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
18725-37-6
SMILES
CC(=O)SC[C@H](N=C(C)O)C(=O)O
InChIKey
HSPYGHDTVQJUDE-LURJTMIESA-N
InChI
InChI=1S/C7H11NO4S/c1-4(9)8-6(7(11)12)3-13-5(2)10/h6H,3H2,1-2H3,(H,8,9)(H,11,12)/t6-/m0/s1

Weigh it out

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

Names and synonyms

9 names
  • L-Cysteine, N,S-diacetyl-
  • Cysteine, N-acetyl-, acetate (ester), L-
  • L-Cysteine, N-acetyl-, acetate (ester)
  • Cysteine, N-acetyl-, acetate
  • Acetic acid, thio-, S-ester with N-acetyl-L-cysteine
  • N,S-Diacetyl-L-cysteine
  • N-Acetylcysteine S-acetate
  • Dacisteine
  • (2R)-3-(Acetylsulfanyl)-2-acetamidopropanoic acid

Work with N,S-Diacetylcysteine

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

N,N′-Diacetyl-L-cystine5545-17-571 % similar 2-(Acetylamino)butanoic acid7211-57-660 % similar N-Acetyl-dl-serine97-14-358 % similar N-Acetyl-L-cysteine616-91-157 % similar N-Acetyl-L-leucine1188-21-255 % similar N-Acetylaspartic acid2545-40-655 % similar Acetylleucine99-15-055 % similar N-Acetyl-L-aspartic acid997-55-755 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook