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Molecule
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
Identifiers
CAS Registry Number
522-75-8
SMILES
O=C1C(=C2Sc3ccccc3C2=O)Sc2ccccc21
InChI Key
JOUDBUYBGJYFFP-UHFFFAOYSA-N
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
Names and Synonyms
- Thioindigo Common Name
- Durindone Red B Synonym
- Kenawax Fluorescent Red 3BYP Synonym
- Benzo[b]thiophen-3(2H)-one, 2-(3-oxobenzo[b]thien-2(3H)-ylidene)- Synonym
- Thioindigo Synonym
- [Δ2,2′(3H,3′H)-Bibenzo[b]thiophene]-3,3′-dione Synonym
- 2-(3-Oxobenzo[b]thien-2(3H)-ylidene)benzo[b]thiophen-3(2H)-one Synonym
- C.I. 73300 Synonym
- Antinolo Red B Synonym
- Ciba Pink B Synonym
- Durindone Printing Red B Synonym
- Durindone Red BP Synonym
- Heliane Red 5B Synonym
- Helindon Red BB Synonym
- Tetra Pink B Synonym
- Thioindigo Red B Synonym
- Tina Pink B Synonym
- Tyrian Red A 5B Synonym
- Vat Red 5B Synonym
- C.I. Vat Red 41 Synonym
- Isothioindigo Synonym
- Thioindigo Red S Synonym
- C.I. Disperse Red 364 Synonym
- Vat Red 41 Synonym
- Disperse Red 364 Synonym
- Samaron Brilliant Pink 5B Synonym
- Hostasol Red 5B Synonym
- C.I. Solvent Red 242 Synonym
- Solvent Red 242 Synonym
- Thioindigo red C Synonym
- Plast Red D 54 Synonym
- Disperse Red TR 16 Synonym
- KP Plast Brilliant Red MG Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.37 g/mol | CAS Common Chemistry |
| 296.372 g/mol | RDKit | |
| 300.144 g/mol | chempirical lib | |
| 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 |
| 4.1752 | RDKit | |
| Molar Refractivity | 80.28500000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 295.996571496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 296.37 g/mol. Edit any field — others recompute live.
