Dataset

infrared absorption spectroscopy (IR)

Chemical Info

InChI	InChI=1S/C11H14OS2/c1-12-10-5-2-4-9(8-10)11-13-6-3-7-14-11/h2,4-5,8,11H,3,6-7H2,1H3
SMILES	COc1cccc(c1)C1SCCCS1
InChI Key	QZBJJXMITFWMSS-UHFFFAOYSA-N
Molecular Formula	C11H14OS2
Exact Mass	226.358 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/QZBJJXMITFWMSS-UHFFFAOYSA-N/IR
License URL
Source	https://www.chemotion-repository.net/inchikey/QZBJJXMITFWMSS-UHFFFAOYSA-N/IR
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-06T22:55:35.228642
MetadataModified	2024-09-07T12:21:41.131946
MetadataPublished	2014-05-27

Field	Value
Measurement Technique	infrared absorption spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
DTXSID20460925	EPA CompTox Dashboard
J1.754.336I	Nikkaji
16362774	PubChem: Thomson Pharma
11276210	PubChem
SCHEMBL4785764	SureChEMBL
The data in this table is sourced from UniChem at EBI.