Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:


View large 3D structure

Molecular Formula: C6H9NOS

Natural Isotopic Abundance Mass: 143.20676

Mono-Isotopic Molecular Masses:

  • C12N14: 143.0404846062
  • C13N14: 149.060613633
  • C12N15: 144.0375194994
  • C13N15: 150.0576485262

InChI string: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3

PubChem Compound (CID): 1136
CAS Registry number: 8042-97-5 137-00-8
Sigma-Aldrich: 54405_FLUKA
ChEBI: CHEBI:17957
BioCyc: THZ
ChemIDplus: 000137008
ChemSpider: 13871915
EINECS: 205-272-6
ZINC: ZINC00160790
KEGG Compound ID: C04294
ChemDB: 4730932
FEMA No: 3204
Thomson Pharma: 00429239
NIST Chemistry WebBook: 1353310305
PDB Compound ID: TZE

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,