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Molecule
4-(Methylthio)Benzeneacetonitrile
CAS: 38746-92-8 · C9H9NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38746-92-8
- Molecular Formula
- C9H9NS
- Molecular Mass
- 163.25 g/mol
Identifiers
CAS Registry Number
38746-92-8
SMILES
CSc1ccc(CC#N)cc1
InChI Key
BBPATOFBGJZMJM-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NS/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
Names and Synonyms
- 4-(Methylthio)Benzeneacetonitrile Synonym
- Benzeneacetonitrile, 4-(methylthio)- Synonym
- Acetonitrile, [p-(methylthio)phenyl]- Synonym
- 4-(Methylthio)benzeneacetonitrile Synonym
- p-(Methylthio)phenylacetonitrile Synonym
- [4-(Methylthio)phenyl]acetonitrile Synonym
- 4-Methylsulfanylphenylacetonitrile Synonym
- 2-[4-(Methylsulfanyl)phenyl]acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.25 g/mol | CAS Common Chemistry |
| 163.24499999999998 g/mol | RDKit | |
| 163.245 g/mol | RDKit | |
| 165.131 g/mol | chempirical lib | |
| Canonical SMILES | N#CCC1=CC=C(SC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NS/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BBPATOFBGJZMJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40.5-41.5 °C | CAS Common Chemistry |
| Name | 4-(Methylthio)benzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.4745800000000004 | RDKit |
| 2.4746 | RDKit | |
| Molar Refractivity | 47.54000000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 163.045570288 g/mol | RDKit |
| Boiling Point | 120.5-127.5 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
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40
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.
External Resources
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MW = 163.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NS.
