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Molecule
Benzyl Phenyl Sulfide
CAS: 831-91-4 · C13H12S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 831-91-4
- Molecular Formula
- C13H12S
- Molecular Mass
- 200.31 g/mol
Identifiers
CAS Registry Number
831-91-4
SMILES
c1ccc(CSc2ccccc2)cc1
InChI Key
LKMCJXXOBRCATQ-UHFFFAOYSA-N
InChI
InChI=1S/C13H12S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10H,11H2
Names and Synonyms
- Benzyl Phenyl Sulfide Synonym
- Benzene, [(phenylmethyl)thio]- Synonym
- Sulfide, benzyl phenyl Synonym
- [(Phenylmethyl)thio]benzene Synonym
- Benzyl phenyl sulfide Synonym
- Phenyl benzyl sulfide Synonym
- ((Benzyl)thio)benzene Synonym
- NSC 56472 Synonym
- Benzyl phenyl thioether Synonym
- [(Phenylthio)methyl]benzene Synonym
- (Benzylsulfanyl)benzene Synonym
- Benzyl(phenyl)sulfane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.31 g/mol | CAS Common Chemistry |
| 200.30600000000004 g/mol | RDKit | |
| 200.306 g/mol | RDKit | |
| 202.192 g/mol | chempirical lib | |
| Canonical SMILES | S(C=1C=CC=CC1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LKMCJXXOBRCATQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43.5 °C | CAS Common Chemistry |
| Name | Benzyl phenyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.978900000000003 | RDKit |
| 3.9789 | RDKit | |
| Molar Refractivity | 62.445000000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| Exact Mass | 200.065971384 g/mol | RDKit |
| Boiling Point | 197 °C @ 27 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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6
5
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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.
External Resources
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MW = 200.31 g/mol. Edit any field — others recompute live.
