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Molecule
2-(Phenylthio)Acetonitrile
CAS: 5219-61-4 · C8H7NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5219-61-4
- Molecular Formula
- C8H7NS
- Molecular Mass
- 149.22 g/mol
Identifiers
CAS Registry Number
5219-61-4
SMILES
N#CCSc1ccccc1
InChI Key
QMJWPWCKRKHUNY-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,7H2
Names and Synonyms
- 2-(Phenylthio)Acetonitrile Systematic Name
- Acetonitrile, 2-(phenylthio)- Synonym
- Acetonitrile, (phenylthio)- Synonym
- 2-(Phenylthio)acetonitrile Synonym
- (Phenylthio)acetonitrile Synonym
- Cyanomethyl phenyl sulfide Synonym
- 2-(Phenylsulfanyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.22 g/mol | CAS Common Chemistry |
| 149.218 g/mol | RDKit | |
| 151.104 g/mol | chempirical lib | |
| Canonical SMILES | N#CCSC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QMJWPWCKRKHUNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Phenylthio)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.3022800000000005 | RDKit |
| 2.3023 | RDKit | |
| Molar Refractivity | 42.779000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 149.029920224 g/mol | RDKit |
| Boiling Point | 146-147 °C @ 14 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 |
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200 ppm
180
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20
0 ppm
| 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.
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MW = 149.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NS.
