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Molecule
Diethyl P-[(Methylthio)Methyl]Phosphonate
CAS: 28460-01-7 · C6H15O3PS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28460-01-7
- Molecular Formula
- C6H15O3PS
- Molecular Mass
- 198.22 g/mol
Identifiers
CAS Registry Number
28460-01-7
SMILES
CCOP(=O)(CSC)OCC
InChI Key
RAABCCZMKIIGJW-UHFFFAOYSA-N
InChI
InChI=1S/C6H15O3PS/c1-4-8-10(7,6-11-3)9-5-2/h4-6H2,1-3H3
Names and Synonyms
- Diethyl P-[(Methylthio)Methyl]Phosphonate Common Name
- Diethyl P-[(methylthio)methyl]phosphonate Synonym
- Phosphonic acid, P-[(methylthio)methyl]-, diethyl ester Synonym
- Phosphonic acid, [(methylthio)methyl]-, diethyl ester Synonym
- Diethyl [(methylthio)methyl]phosphonate Synonym
- Diethyl (methylthio)methanephosphonate Synonym
- [(Methylthio)methyl]phosphonic acid diethyl ester Synonym
- 1-[Ethoxy(methylsulfanylmethyl)phosphoryl]oxyethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.22 g/mol | CAS Common Chemistry |
| 198.22399999999996 g/mol | RDKit | |
| 198.224 g/mol | RDKit | |
| 198.217 g/mol | chempirical lib | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.13232 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=P(OCC)(OCC)CSC | CAS Common Chemistry |
| InChI | InChI=1S/C6H15O3PS/c1-4-8-10(7,6-11-3)9-5-2/h4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RAABCCZMKIIGJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl P-[(methylthio)methyl]phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.5730000000000004 | RDKit |
| 2.573 | RDKit | |
| 2.74 | chempirical lib | |
| Molar Refractivity | 49.24050000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 198.04795196999999 g/mol | RDKit |
| Boiling Point | 119-120 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
External Resources
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MW = 198.22 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
