Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)\n\n

Chemical Info

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
Exact Mass 170.295 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IYPNRTQAOXLCQW-UHFFFAOYSA-N/CHMO0000593.1
License URL
Source https://www.chemotion-repository.net/inchikey/IYPNRTQAOXLCQW-UHFFFAOYSA-N/CHMO0000593.1
Version
Author Tilman Hans Köhler
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:47:05.686082
MetadataModified 2024-09-23T09:24:52.382873
MetadataPublished 2024-05-21
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 298.0 K

PULPROG : zg30

number of scans : 16 scans

title : Jan26-2024

date : 20240126

starting time : 13.26 h

instrument : Avance NEO

label : KT-664

id : 291526

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
16214598 PubChem: Thomson Pharma
105-09-9 ACToR
482264 eMolecules
66043 PubChem
SCHEMBL127369 SureChEMBL
MolPort-003-926-526 MolPort
K48UBZ9IMD FDA SRS
CB6348355 ChemicalBook
J182.192J Nikkaji
DTXSID1059313 EPA CompTox Dashboard
ZINC000000388282 ZINC
MCULE-9201172948 Mcule
The data in this table is sourced from UniChem at EBI.