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Thioindigo
CAS: 522-75-8 | C16H8O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
522-75-8
Molecular Formula:
C16H8O2S2
Molecular Mass:
296.37 g/mol
Names and Synonyms:
Thioindigo
Kenawax Fluorescent Red 3BYP
Benzo[b]thiophen-3(2H)-one, 2-(3-oxobenzo[b]thien-2(3H)-ylidene)-
Thioindigo
[Δ2,2′(3H,3′H)-Bibenzo[b]thiophene]-3,3′-dione
2-(3-Oxobenzo[b]thien-2(3H)-ylidene)benzo[b]thiophen-3(2H)-one
C.I. 73300
Antinolo Red B
Ciba Pink B
Durindone Printing Red B
Durindone Red B
Durindone Red BP
Heliane Red 5B
Helindon Red BB
Tetra Pink B
Thioindigo Red B
Tina Pink B
Tyrian Red A 5B
Vat Red 5B
C.I. Vat Red 41
Isothioindigo
Thioindigo Red S
C.I. Disperse Red 364
Vat Red 41
Disperse Red 364
Samaron Brilliant Pink 5B
Hostasol Red 5B
C.I. Solvent Red 242
Solvent Red 242
Thioindigo red C
Plast Red D 54
Disperse Red TR 16
KP Plast Brilliant Red MG
Identifiers:
SMILES:
O=C1C(=C2Sc3ccccc3C2=O)Sc2ccccc21
InChI:
InChI=1S/C16H8O2S2/c17-13-9-5-1-3-7-11(9)19-15(13)16-14(18)10-6-2-4-8-12(10)20-16/h1-8H
Key Properties
Melting Point
359 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.37 g/mol | CAS Common Chemistry |
| 296.372 g/mol | RDKit | |
| 295.996571496 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thioindigo | CAS Common Chemistry |
| Canonical SMILES | O=C1C(SC=2C=CC=CC21)=C3SC=4C=CC=CC4C3=O | CAS Common Chemistry |
| InChI | InChI=1S/C16H8O2S2/c17-13-9-5-1-3-7-11(9)19-15(13)16-14(18)10-6-2-4-8-12(10)20-16/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=JOUDBUYBGJYFFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 359 °C | CAS Common Chemistry |
| Name | Thioindigo | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 4.175200000000002 | RDKit |
| Molar Refractivity | 80.28500000000001 | RDKit |
