https://scidata.unf.edu/facet/00008300
generated at: 2022-12-11 13:21:29.223897
version: 2

SciData JSON-LD chemical twin file for methylsulfanylbenzene
type: scidataFramework
uid: chalklab_chemtwin_HNKJADCVZUBCPG-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/HNKJADCVZUBCPG-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
ids: obo:CHEBI_27594
ids: obo:CHEBI_49637
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: methylsulfanylbenzene
iupacname: methylsulfanylbenzene
formula: C7H8S
molweight: 124.21
monoisotopicmass: 124.035
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
inchikey: HNKJADCVZUBCPG-UHFFFAOYSA-N
csmiles: S(C=1C=CC=CC1)C
ismiles: CSc1ccccc1
casrn: 100-68-5
pubchem: 7520
chemspider: 7239
chebi: 134281
chembl: CHEMBL192899
dsstox: DTXSID8059217

descriptor
type: CHEMINF_000123
heavy atom: 8
atom chiral: 0
bond chiral: 0
isotope atom: 0
h bond acceptor: 1
h bond donor: 0
rotatable bond: 1
covalent unit: 1
tautomers: -1
tautomers: 1
aromatic rings: 1
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0000004
chemont: CHEMONTID:0001202
chemont: CHEMONTID:0004631
chemont: CHEMONTID:0002279
chemont: CHEMONTID:0002359
chemont: CHEMONTID:0003260
chemont: CHEMONTID:0003863
chemont: CHEMONTID:0004150

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

2
type: NCIT C1940
name: Carbon
element: obo:CHEBI_27594

3
type: NCIT C1940
name: Hydrogen
element: obo:CHEBI_49637

1
type: CHEBI_33250
element: element/1/
xcoord: 2.8660
ycoord: 1.2500
zcoord: 0.0000
singlebonds: 2

2
type: CHEBI_33250
element: element/2/
xcoord: 2.8660
ycoord: 0.2500
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

3
type: CHEBI_33250
element: element/2/
xcoord: 2.0000
ycoord: -0.2500
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

4
type: CHEBI_33250
element: element/2/
xcoord: 3.7320
ycoord: -0.2500
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

5
type: CHEBI_33250
element: element/2/
xcoord: 2.0000
ycoord: -1.2500
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

6
type: CHEBI_33250
element: element/2/
xcoord: 3.7320
ycoord: -1.2500
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

7
type: CHEBI_33250
element: element/2/
xcoord: 2.8660
ycoord: -1.7500
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

8
type: CHEBI_33250
element: element/2/
xcoord: 3.7320
ycoord: 1.7500
zcoord: 0.0000
singlebonds: 4

9
type: CHEBI_33250
element: element/3/
xcoord: 1.4631
ycoord: 0.0600
zcoord: 0.0000
singlebonds: 1

10
type: CHEBI_33250
element: element/3/
xcoord: 4.2690
ycoord: 0.0600
zcoord: 0.0000
singlebonds: 1

11
type: CHEBI_33250
element: element/3/
xcoord: 1.4631
ycoord: -1.5600
zcoord: 0.0000
singlebonds: 1

12
type: CHEBI_33250
element: element/3/
xcoord: 4.2690
ycoord: -1.5600
zcoord: 0.0000
singlebonds: 1

13
type: CHEBI_33250
element: element/3/
xcoord: 2.8660
ycoord: -2.3700
zcoord: 0.0000
singlebonds: 1

14
type: CHEBI_33250
element: element/3/
xcoord: 4.0420
ycoord: 1.2131
zcoord: 0.0000
singlebonds: 1

15
type: CHEBI_33250
element: element/3/
xcoord: 4.2690
ycoord: 2.0600
zcoord: 0.0000
singlebonds: 1

16
type: CHEBI_33250
element: element/3/
xcoord: 3.4220
ycoord: 2.2869
zcoord: 0.0000
singlebonds: 1

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

2
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/8/

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

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

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

6
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/9/

7
type: SIO_011118
order: 2
atoms: atom/4/
atoms: atom/6/

8
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/10/

9
type: SIO_011118
order: 2
atoms: atom/5/
atoms: atom/7/

10
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/11/

11
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/7/

12
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/12/

13
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/13/

14
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/14/

15
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/15/

16
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/16/

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/