Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C8H10S2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2
SMILES SCc1ccc(cc1)CS
InChI Key IYPNRTQAOXLCQW-UHFFFAOYSA-N
Molecular Formula C8H10S2
Exact Mass 170.295 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IYPNRTQAOXLCQW-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/IYPNRTQAOXLCQW-UHFFFAOYSA-N/CHMO0000604
Version
Author Tilman Hans Köhler
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-05-21
Related Molecule
  • [4-(sulfanylmethyl)phenyl]methanethiol
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : Jan26-2024

    date : 20240127

    starting time : 16.41 h

    label : KT-664

    id : 291526

    Solvent : chloroform-D1 (CDCl3)

    temperature : 298.0 K

    PULPROG : hsqcedetgpsisp2.3

    number of scans : 4 scans

    instrument : Avance NEO

    Data-Source Molecule ID Data-Source
    127369 surechembl
    66043 pubchem
    K48UBZ9IMD fdasrs
    DTXSID1059313 comptox
    Molport-003-926-526 molport
    The data in this table is sourced from UniChem at EBI.