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4-(Methylthio)Benzeneacetonitrile
CAS: 38746-92-8 | C9H9NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38746-92-8
Molecular Formula:
C9H9NS
Molecular Mass:
163.25 g/mol
Names and Synonyms:
4-(Methylthio)Benzeneacetonitrile
Benzeneacetonitrile, 4-(methylthio)-
Acetonitrile, [p-(methylthio)phenyl]-
4-(Methylthio)benzeneacetonitrile
p-(Methylthio)phenylacetonitrile
[4-(Methylthio)phenyl]acetonitrile
4-Methylsulfanylphenylacetonitrile
2-[4-(Methylsulfanyl)phenyl]acetonitrile
Identifiers:
SMILES:
CSc1ccc(CC#N)cc1
InChI:
InChI=1S/C9H9NS/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
Key Properties
Boiling Point
120.5-127.5 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
40.5-41.5 °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 | 163.25 g/mol | CAS Common Chemistry |
| 163.24499999999998 g/mol | RDKit | |
| 163.045570288 g/mol | RDKit | |
| Boiling Point | 120.5-127.5 °C @ Press: 1 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 47.54000000000003 | RDKit |
