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Molecule
Citiolone
CAS: 17896-21-8 · C6H9NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17896-21-8
- Molecular Formula
- C6H9NO2S
- Molecular Mass
- 159.21 g/mol
Identifiers
CAS Registry Number
17896-21-8
SMILES
CC(O)=NC1CCSC1=O
InChI Key
NRFJZTXWLKPZAV-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)
Names and Synonyms
- Citiolone Synonym
- Acetamide, N-(tetrahydro-2-oxo-3-thienyl)- Synonym
- Butyric acid, 2-acetamido-4-mercapto-, γ-(thio lactone) Synonym
- N-(Tetrahydro-2-oxo-3-thienyl)acetamide Synonym
- N-Acetylhomocysteine thiolactone Synonym
- Citiolone Synonym
- 2-Acetamido-4-mercaptobutyric acid thiolactone Synonym
- α-Acetamido-γ-thiobutyrolactone Synonym
- AHCTL Synonym
- BO 714 Synonym
- Thioxidrene Synonym
- N-Acetyl-DL-homocysteine thiolactone Synonym
- DL-3-(Acetylamino)tetrahydro-2-thiophenone Synonym
- DL-N-Acetylhomocysteine thiolactone Synonym
- Citiolase Synonym
- NSC 22878 Synonym
- N-(2-Oxotetrahydrothiophen-3-yl)acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.21 g/mol | CAS Common Chemistry |
| 159.20999999999998 g/mol | RDKit | |
| 159.203 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1C(=O)SCC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=NRFJZTXWLKPZAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112 °C | CAS Common Chemistry |
| Name | Citiolone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.660000000000004 Ų | RDKit |
| 49.66 Ų | RDKit | |
| LogP | 0.9949 | RDKit |
| Molar Refractivity | 41.60780000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 159.035399528 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 |
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200 ppm
180
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| 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 = 159.21 g/mol. Edit any field — others recompute live.
