Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

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/CHMO0000630
License URL
Source https://www.chemotion-repository.net/inchikey/IYPNRTQAOXLCQW-UHFFFAOYSA-N/CHMO0000630
Version
Author Christoph Zippel
Maintainer Chemotion Repository
Language english
MetadataPublished 2020-01-02
Related Molecule
  • [4-(sulfanylmethyl)phenyl]methanethiol
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    66043 PubChem
    SCHEMBL127369 SureChEMBL
    K48UBZ9IMD FDA SRS
    CB6348355 ChemicalBook
    105-09-9 ACToR
    482264 eMolecules
    16214598 PubChem: Thomson Pharma
    DTXSID1059313 EPA CompTox Dashboard
    MCULE-9201172948 Mcule
    ZINC000000388282 ZINC
    J182.192J Nikkaji
    The data in this table is sourced from UniChem at EBI.