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Ethanethioic acid,S-[2-[[(hexahydro-2-oxo-1H-azepin-3-yl)amino]carbonyl]-3-phenylpropyl] ester structure
Ethanethioic acid,S-[2-[[(hexahydro-2-oxo-1H-azepin-3-yl)amino]carbonyl]-3-phenylpropyl] ester structure

Ethanethioic acid,S-[2-[[(hexahydro-2-oxo-1H-azepin-3-yl)amino]carbonyl]-3-phenylpropyl] ester

Iupac Name:sodium;propanoate
CAS No.:137-40-6
Molecular Weight:96.061
1. Names and Identifiers
1.1 Name
Ethanethioic acid,S-[2-[[(hexahydro-2-oxo-1H-azepin-3-yl)amino]carbonyl]-3-phenylpropyl] ester
1.2 CAS No.
137-40-6
1.3 CID
2723816
1.4 Molecular Formula
C23H24N4O7 (isomer)
1.5 Inchi
InChI=1S/C3H6O2.Na/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1
1.6 InChkey
JXKPEJDQGNYQSM-UHFFFAOYSA-M
1.7 Canonical Smiles
CCC(=O)[O-].[Na+]
1.8 Isomers Smiles
CCC(=O)[O-].[Na+]
2. 3D Conformer
3. Properties
3.1 Melting Point
285-286℃
3.2 Vapour
4.23mmHg at 25°C
4. Safety and Handling
4.1 Risk Statements
R21;R38
4.2 Safety Statements
S26;S36/37/39
4.3 Transport
25kgs
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:96.061g/mol
  • Molecular Formula:C23H24N4O7
  • Compound Is Canonicalized:True
  • Exact Mass:96.019
  • Monoisotopic Mass:96.019
  • Complexity:44.1
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.1A^2
  • Heavy Atom Count:6
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcYBAMCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAACCAAAAAAI AACQCAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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