Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C10H12OS2/c1-11-9-4-2-3-8(7-9)10-12-5-6-13-10/h2-4,7,10H,5-6H2,1H3
SMILES COc1cccc(c1)C1SCCS1
InChI Key VTSCPSVBOXKMAI-UHFFFAOYSA-N
Molecular Formula C10H12OS2
Exact Mass 212.332 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VTSCPSVBOXKMAI-UHFFFAOYSA-N/IR.1
License URL
Source https://www.chemotion-repository.net/inchikey/VTSCPSVBOXKMAI-UHFFFAOYSA-N/IR.1
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T23:54:29.045827
MetadataModified 2024-09-07T13:17:47.617538
MetadataPublished 2014-05-27
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
16386855 PubChem: Thomson Pharma
54874 PubChem
SCHEMBL16597324 SureChEMBL
J91.169K Nikkaji
DTXSID80231739 EPA CompTox Dashboard
ZINC000002021858 ZINC
82436-19-9 ACToR
The data in this table is sourced from UniChem at EBI.