https://scidata.unf.edu/facet/00011023
generated at: 2022-12-12 15:58:28.566131
version: 2

SciData JSON-LD chemical twin file for octathiocane
type: scidataFramework
uid: chalklab_chemtwin_JLQNHALFVCURHW-UHFFFAOYSA-N
authors: 1
description: Metadata, identifiers, descriptors and molecular graph about a chemical substance
publisher: Chalk Research Laboratory, University of North Florida
version: 1.1
keywords: chemical twin
keywords: digital twin
keywords: chemical substance
permalink: https://scidata.unf.edu/tranche/chalklab/chemtwin/JLQNHALFVCURHW-UHFFFAOYSA-N.jsonld
toc: sdo:scientificData
toc: sdo:system
toc: sdo:compound
toc: dc:source
toc: dc:rights
ids: obo:IAO_0000578
ids: ss:CHEMINF_000123
ids: ss:CHEMINF_000022
ids: obo:NCIT_C1940
ids: obo:CHEBI_25555
ids: ss:SIO_011118
ids: obo:CHEBI_26833
scidata: scidata
sources: Chalk Research Group - SciData JSON-LD
rights: 1

1
type: author
name: Stuart Chalk
orcid: 0000-0002-0703-7776

scidata
type: scientificData
discipline: w3i:Chemistry
system: system

1
type: substance
name: octathiocane
iupacname: octathiocane
formula: S8
molweight: 256.5
monoisotopicmass: 255.777
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/S8/c1-2-4-6-8-7-5-3-1
inchikey: JLQNHALFVCURHW-UHFFFAOYSA-N
csmiles: S1SSSSSSS1
ismiles: S1SSSSSSS1
casrn: 10544-50-0
pubchem: 66348
chemspider: 59726
chebi: 29385
chembl: CHEMBL1235452
dsstox: DTXSID80872924
gmelin: 2973

descriptor
type: CHEMINF_000123
heavy atom: 8
atom chiral: 0
bond chiral: 0
isotope atom: 0
h bond acceptor: 8
h bond donor: 0
rotatable bond: 0
covalent unit: 1
tautomers: 1
chemont: CHEMONTID:0000001
chemont: CHEMONTID:0000423
chemont: CHEMONTID:0000453
chemont: CHEMONTID:0000555
chemont: CHEMONTID:0003942

1
type: NCIT C1940
name: Sulfur
element: obo:CHEBI_26833

1
type: CHEBI_33250
element: element/1/
xcoord: 3.7071
ycoord: -1.2071
zcoord: 0.0000
singlebonds: 2

2
type: CHEBI_33250
element: element/1/
xcoord: 2.7071
ycoord: -1.2071
zcoord: 0.0000
singlebonds: 2

3
type: CHEBI_33250
element: element/1/
xcoord: 4.4142
ycoord: -0.5000
zcoord: 0.0000
singlebonds: 2

4
type: CHEBI_33250
element: element/1/
xcoord: 2.0000
ycoord: -0.5000
zcoord: 0.0000
singlebonds: 2

5
type: CHEBI_33250
element: element/1/
xcoord: 4.4142
ycoord: 0.5000
zcoord: 0.0000
singlebonds: 2

6
type: CHEBI_33250
element: element/1/
xcoord: 2.0000
ycoord: 0.5000
zcoord: 0.0000
singlebonds: 2

7
type: CHEBI_33250
element: element/1/
xcoord: 3.7071
ycoord: 1.2071
zcoord: 0.0000
singlebonds: 2

8
type: CHEBI_33250
element: element/1/
xcoord: 2.7071
ycoord: 1.2071
zcoord: 0.0000
singlebonds: 2

1
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/2/

2
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/3/

3
type: SIO_011118
order: 1
atoms: atom/2/
atoms: atom/4/

4
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/5/

5
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/6/

6
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/7/

7
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/8/

8
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/8/

Chalk Research Group - SciData JSON-LD
type: source
url: https://scidata.unf.edu

1
type: rights
holder: Chalk Research Group - University of North Florida
license: https://creativecommons.org/licenses/by-nc/4.0/