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: C6H12N2S4

Natural Isotopic Abundance Mass: 240.43288

Mono-Isotopic Molecular Masses:

  • C12N14: 239.9883311556
  • C13N14: 246.0084601824
  • C12N15: 241.982400942
  • C13N15: 248.0025299688

InChI string: InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3

PubChem Compound (CID): 5455
CAS Registry number: 137-26-8
MMCD: cq_07818
Beilstein Registry Number: 1725821
MDL number: MFCD00008325
CAS Registry number: 93196-73-7 12680-62-5 66173-72-6 12680-07-8 137-26-8 56645-31-9 39456-80-9
Sigma-Aldrich: T24201_ALDRICH
EPA Pesticide Chemical Code: 079801
HSDB: 863
ChemIDplus: 000137268
Caswell No.: 856
Center for Chemical Genomics, University of Michigan: CCG-35460
EINECS: 205-286-2
CCRIS: 1282
KEGG Compound ID: C11160
Beilstein Handbook Reference: 4-04-00-00242

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,