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Molecule
1-Isothiocyanato-2-Methoxyethane
CAS: 38663-85-3 · C4H7NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38663-85-3
- Molecular Formula
- C4H7NOS
- Molecular Mass
- 117.17 g/mol
Identifiers
CAS Registry Number
38663-85-3
SMILES
COCCN=C=S
InChI Key
HTSAVXAFEVUJQE-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NOS/c1-6-3-2-5-4-7/h2-3H2,1H3
Names and Synonyms
- 1-Isothiocyanato-2-Methoxyethane Synonym
- Ethane, 1-isothiocyanato-2-methoxy- Synonym
- Isothiocyanic acid, 2-methoxyethyl ester Synonym
- 1-Isothiocyanato-2-methoxyethane Synonym
- 2-Methoxyethyl isothiocyanate Synonym
- 1-Isothiocyanato-2-(methyloxy)ethane Synonym
- 2-Isothiocyanatoethyl methyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.17 g/mol | CAS Common Chemistry |
| 117.173 g/mol | RDKit | |
| 117.166 g/mol | chempirical lib | |
| Canonical SMILES | S=C=NCCOC | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NOS/c1-6-3-2-5-4-7/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HTSAVXAFEVUJQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Isothiocyanato-2-methoxyethane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 21.59 Ų | RDKit |
| LogP | 0.7356 | RDKit |
| Molar Refractivity | 31.768999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 117.024834844 g/mol | RDKit |
| Boiling Point | 88.5-92 °C @ 23.5 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 |
|---|
200 ppm
180
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140
120
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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 = 117.17 g/mol. Edit any field — others recompute live.
