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Dibenzyl Sulfide
CAS: 538-74-9 | C14H14S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
538-74-9
Molecular Formula:
C14H14S
Molecular Mass:
214.33 g/mol
Names and Synonyms:
Dibenzyl Sulfide
Benzene, 1,1′-[thiobis(methylene)]bis-
Benzyl sulfide
1,1′-[Thiobis(methylene)]bis[benzene]
Dibenzyl monosulfide
Dibenzyl sulfide
Benzyl thioether
Benzyl monosulfide
Dibenzyl thioether
((Benzylthio)methyl)benzene
NSC 212544
NSC 6648
Benzyl phenylmethyl sulfide
Identifiers:
SMILES:
c1ccc(CSCc2ccccc2)cc1
InChI:
InChI=1S/C14H14S/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2
Key Properties
Boiling Point
111-115 °C @ Press: 0.3 Torr
CAS Common Chemistry
Melting Point
49.5 °C
CAS Common Chemistry
Density
1.06 g/cm³
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 | 214.33 g/mol | CAS Common Chemistry |
| 214.33300000000006 g/mol | RDKit | |
| 214.081621448 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0583 g/cm3 @ Temp: 50 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dibenzyl_sulfide | CAS Common Chemistry |
| Boiling Point | 111-115 °C @ Press: 0.3 Torr | CAS Common Chemistry |
| Canonical SMILES | S(CC=1C=CC=CC1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H14S/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LUFPJJNWMYZRQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49.5 °C | CAS Common Chemistry |
| Name | Dibenzyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.120000000000003 | RDKit |
| Molar Refractivity | 67.88300000000004 | RDKit |
