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Molecule
3-(Methylthio)Phenyl Isocyanate
CAS: 28479-19-8 · C8H7NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28479-19-8
- Molecular Formula
- C8H7NOS
- Molecular Mass
- 165.22 g/mol
Identifiers
CAS Registry Number
28479-19-8
SMILES
CSc1cccc(N=C=O)c1
InChI Key
BKJABLMNBSVKCV-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NOS/c1-11-8-4-2-3-7(5-8)9-6-10/h2-5H,1H3
Names and Synonyms
- 3-(Methylthio)Phenyl Isocyanate Systematic Name
- Benzene, 1-isocyanato-3-(methylthio)- Synonym
- Isocyanic acid, m-(methylthio)phenyl ester Synonym
- 1-Isocyanato-3-(methylthio)benzene Synonym
- m-(Methylthio)phenyl isocyanate Synonym
- 3-(Methylthio)phenyl isocyanate Synonym
- 3-(Methylmercapto)phenyl isocyanate Synonym
- 1-Isocyanato-3-(methylsulfanyl)benzene Synonym
- 3-(Methylsulfanyl)phenylisocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.22 g/mol | CAS Common Chemistry |
| 165.21699999999998 g/mol | RDKit | |
| 165.217 g/mol | RDKit | |
| 167.103 g/mol | chempirical lib | |
| Canonical SMILES | O=C=NC1=CC=CC(SC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NOS/c1-11-8-4-2-3-7(5-8)9-6-10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BKJABLMNBSVKCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Methylthio)phenyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 2.375800000000001 | RDKit |
| 2.3758 | RDKit | |
| Molar Refractivity | 46.00450000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 165.024834844 g/mol | RDKit |
| Boiling Point | 120-121.5 °C @ 10 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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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 = 165.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NOS.
