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Molecule
1,2-Bis(Phenylthio)Ethane
CAS: 622-20-8 · C14H14S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 622-20-8
- Molecular Formula
- C14H14S2
- Molecular Mass
- 246.40 g/mol
Identifiers
CAS Registry Number
622-20-8
SMILES
c1ccc(SCCSc2ccccc2)cc1
InChI Key
MHCVYAFXPIMYRD-UHFFFAOYSA-N
InChI
InChI=1S/C14H14S2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2
Names and Synonyms
- 1,2-Bis(Phenylthio)Ethane Synonym
- Benzene, 1,1′-[1,2-ethanediylbis(thio)]bis- Synonym
- Ethane, 1,2-bis(phenylthio)- Synonym
- 1,1′-[1,2-Ethanediylbis(thio)]bis[benzene] Synonym
- 1,2-Bis(phenylthio)ethane Synonym
- 1,1′-[1,2-ethanediylbis(thio)]bis[benzene] Synonym
- NSC 21579 Synonym
- 1,2-Bis(phenylsulfanyl)ethane Synonym
- [[2-(Phenylsulfanyl)ethyl]sulfanyl]benzene Synonym
- 2-Phenylsulfanylethylsulfanylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.40 g/mol | CAS Common Chemistry |
| 246.40000000000003 g/mol | RDKit | |
| 246.4 g/mol | RDKit | |
| 248.279 g/mol | chempirical lib | |
| Boiling Point | 67.5 °C | CAS Common Chemistry |
| Canonical SMILES | S(C=1C=CC=CC1)CCSC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H14S2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MHCVYAFXPIMYRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70 °C | CAS Common Chemistry |
| Name | 1,2-Bis(phenylthio)ethane | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.571000000000003 | RDKit |
| 4.571 | RDKit | |
| Molar Refractivity | 74.33200000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 246.053692448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 246.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H14S2.
