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Molecule
Benzo[B]Naphtho[1,2-D]Thiophene
CAS: 205-43-6 · C16H10S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 205-43-6
- Molecular Formula
- C16H10S
- Molecular Mass
- 234.32 g/mol
Identifiers
CAS Registry Number
205-43-6
SMILES
c1ccc2c(c1)ccc1sc3ccccc3c12
InChI Key
XZUMOEVHCZXMTR-UHFFFAOYSA-N
InChI
InChI=1S/C16H10S/c1-2-6-12-11(5-1)9-10-15-16(12)13-7-3-4-8-14(13)17-15/h1-10H
Names and Synonyms
- Benzo[B]Naphtho[1,2-D]Thiophene Synonym
- Benzo[b]naphtho[1,2-d]thiophene Synonym
- 3,4-Benzo-9-thiafluorene Synonym
- 7-Thia-7H-benzo[c]fluorene Synonym
- Naphtho[2,1-b]thianaphthene Synonym
- 3,4-Benzodibenzothiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.32 g/mol | CAS Common Chemistry |
| 234.32299999999998 g/mol | RDKit | |
| 234.323 g/mol | RDKit | |
| 236.209 g/mol | chempirical lib | |
| Canonical SMILES | S1C=2C=CC=CC2C=3C1=CC=C4C=CC=CC43 | CAS Common Chemistry |
| InChI | InChI=1S/C16H10S/c1-2-6-12-11(5-1)9-10-15-16(12)13-7-3-4-8-14(13)17-15/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=XZUMOEVHCZXMTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102-102.5 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Benzo[b]naphtho[1,2-d]thiophene | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.207700000000003 | RDKit |
| 5.2077 | RDKit | |
| Molar Refractivity | 76.83700000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 234.05032132 g/mol | RDKit |
| Boiling Point | 280 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 234.32 g/mol. Edit any field — others recompute live.
