chempirical

Citiolone

C6H9NO2SCAS 17896-21-8159.20 g/mol

Open in Covalent MOL file
OHNSO
Sulfide

Properties

Molecular formula
C6H9NO2S
Molar mass
159.20 g/mol
Exact mass
159.0354 Da
Melting point
112 °C
logP
0.99Crippen estimate
Polar surface area
49.7 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number
17896-21-8
SMILES
CC(O)=NC1CCSC1=O
InChIKey
NRFJZTXWLKPZAV-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)

Weigh it out

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

Names and synonyms

15 names · show all
  • Acetamide, N-(tetrahydro-2-oxo-3-thienyl)-
  • Butyric acid, 2-acetamido-4-mercapto-, γ-(thio lactone)
  • N-(Tetrahydro-2-oxo-3-thienyl)acetamide
  • N-Acetylhomocysteine thiolactone
  • 2-Acetamido-4-mercaptobutyric acid thiolactone
  • α-Acetamido-γ-thiobutyrolactone
  • AHCTL
  • BO 714
  • Thioxidrene
  • N-Acetyl-DL-homocysteine thiolactone
  • DL-3-(Acetylamino)tetrahydro-2-thiophenone
  • DL-N-Acetylhomocysteine thiolactone
  • Citiolase
  • NSC 22878
  • N-(2-Oxotetrahydrothiophen-3-yl)acetamide

Work with Citiolone

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Citiolone1195-16-0

Similar compounds

N-Acetylmethionine1115-47-555 % similar N-Acetyl-D-methionine1509-92-855 % similar N-Acetyl-L-methionine65-82-755 % similar Erdosteine84611-23-453 % similar N,N′-Diacetyl-L-cystine5545-17-549 % similar N,S-Diacetylcysteine18725-37-648 % similar 2-(Acetylamino)butanoic acid7211-57-647 % similar N-Acetyl-L-lysine1946-82-346 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook