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Molecule
5-[2-(Methylthio)Ethyl]-2,4-Imidazolidinedione
CAS: 13253-44-6 · C6H10N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13253-44-6
- Molecular Formula
- C6H10N2O2S
- Molecular Mass
- 174.23 g/mol
Identifiers
CAS Registry Number
13253-44-6
SMILES
CSCCC1N=C(O)N=C1O
InChI Key
SBKRXUMXMKBCLD-UHFFFAOYSA-N
InChI
InChI=1S/C6H10N2O2S/c1-11-3-2-4-5(9)8-6(10)7-4/h4H,2-3H2,1H3,(H2,7,8,9,10)
Names and Synonyms
- 5-[2-(Methylthio)Ethyl]-2,4-Imidazolidinedione Synonym
- 2,4-Imidazolidinedione, 5-[2-(methylthio)ethyl]- Synonym
- Hydantoin, 5-[2-(methylthio)ethyl]- Synonym
- 5-[2-(Methylthio)ethyl]-2,4-imidazolidinedione Synonym
- 5-[2-(Methylthio)ethyl]hydantoin Synonym
- 5-[β-(Methylthio)ethyl]hydantoin Synonym
- 5-(β-Methylmercaptoethyl)hydantoin Synonym
- Methionine hydantoin Synonym
- DL-5-[2-(Methylthio)ethyl]hydantoin Synonym
- DL-5-(β-Methylmercaptoethyl)hydantoin Synonym
- (±)-5-[2-(Methylthio)ethyl]hydantoin Synonym
- 5-[2-(Methylthio)ethyl]imidazolidine-2,4-dione Synonym
- 5-[2-(Methylmercapto)ethyl]hydantoin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.23 g/mol | CAS Common Chemistry |
| 174.22500000000002 g/mol | RDKit | |
| 174.225 g/mol | RDKit | |
| 174.218 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC(=O)C(N1)CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N2O2S/c1-11-3-2-4-5(9)8-6(10)7-4/h4H,2-3H2,1H3,(H2,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=SBKRXUMXMKBCLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-118 °C | CAS Common Chemistry |
| Name | 5-[2-(Methylthio)ethyl]-2,4-imidazolidinedione | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 0.9922 | RDKit |
| 1.04 | chempirical lib | |
| Molar Refractivity | 46.91460000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 174.04629856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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 = 174.23 g/mol. Edit any field — others recompute live.
