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Details
Spectral Data
Additional Data
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Molecule
10016272
Chemical name(s)
dibenzothiophene
Chemical formula
C
12
H
8
S
Molecular weight
184.257
Number of double bond equivalents (DBEs)
9.0
Number of all rings, size of smallest set of smallest rings
6, 3
Canonical name(s)
s1c2ccccc2c3ccccc13
(SMILES)
dibenzo[b,d]thiophene (IUPAC from
ACD/Name
)
dibenzo[b,d]thiophene (Index from
ACD/Name
)
InChI=1S/C12H8S/c1-3-7-11-9(5-... (truncated)
(INChI)
IYYZUPMFVPLQIF-UHFFFAOYSA-N (InChI Key)
InChI=1/C12H8S/c1-3-7-11-9(5-1... (truncated)
(InChI with fixed H layer)
CAS-Number
132-65-0
Additional information
wikidata
;
NCI Database
;
ChEBI
;
Links from Unichem:
PubChem Compounds;Probes And Drugs;PubChem ('Thomson Pharma' subset);ACToR;SureChEMBL;FDA/USP Substance Registration System (SRS);PDBe (Protein Data Bank Europe);Rhea;Brenda;ChemicalBook;ChEBI (Chemic... (truncated)
Molecule keywords
DOI
10.18716/nmrshiftdb2/10016272
13C Spectrum
10038262 Rating: 10
Type
13C
Measurement conditions
Temperature [K]
Unreported
Solvent
Unreported
Field Strength [MHz]
Unreported
Assignment Method
Unreported
Literature
Stefan Berger; S. Braun; H.-O. Kalinowski: 13-C-NMR-Spektroskopie, New York: Thieme Verlag 1984.
Additional comments
573.MOL; Multiplicities generated automatically from H count
Additional information
Spectrum categories
Spectral Data
Additional Data
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Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
1
D
121.65
121.9
2
D
124.36
124.6
3
D
126.73
127.0
4
D
122.72
122.9
5
S
139.04
138.5
6
S
135.26
134.9
8
S
139.04
138.5
9
S
135.26
134.9
10
D
122.72
122.9
11
D
126.73
127.0
12
D
124.36
124.6
13
D
121.65
121.9
Spectral Data
Additional Data
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Type: 1H Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
1-H
8.155
2-H
7.450
3-H
7.450
4-H
7.853
10-H
11-H
12-H
13-H
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