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1,2-Bis(Phenylthio)Ethane
CAS: 622-20-8 | C14H14S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
622-20-8
Molecular Formula:
C14H14S2
Molecular Mass:
246.40 g/mol
Names and Synonyms:
1,2-Bis(Phenylthio)Ethane
Benzene, 1,1′-[1,2-ethanediylbis(thio)]bis-
Ethane, 1,2-bis(phenylthio)-
1,1′-[1,2-Ethanediylbis(thio)]bis[benzene]
1,2-Bis(phenylthio)ethane
1,1′-[1,2-ethanediylbis(thio)]bis[benzene]
NSC 21579
1,2-Bis(phenylsulfanyl)ethane
[[2-(Phenylsulfanyl)ethyl]sulfanyl]benzene
2-Phenylsulfanylethylsulfanylbenzene
Identifiers:
SMILES:
c1ccc(SCCSc2ccccc2)cc1
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
Key Properties
Boiling Point
67.5 °C
CAS Common Chemistry
Melting Point
70 °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 | 246.40 g/mol | CAS Common Chemistry |
| 246.40000000000003 g/mol | RDKit | |
| 246.053692448 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 74.33200000000004 | RDKit |
