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Citiolone
CAS: 1195-16-0 | C6H9NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1195-16-0
Molecular Formula:
C6H9NO2S
Molecular Mass:
159.21 g/mol
Names and Synonyms:
Citiolone
Acetamide, N-(tetrahydro-2-oxo-3-thienyl)-
Butyric acid, 2-acetamido-4-mercapto-, γ-(thio lactone)
N-(Tetrahydro-2-oxo-3-thienyl)acetamide
N-Acetylhomocysteine thiolactone
Citiolone
2-Acetamido-4-mercaptobutyric acid thiolactone
α-Acetamido-γ-thiobutyrolactone
AHCTL
BO 714
Thioxidrene
N-Acetyl-DL-homocysteine thiolactone
DL-3-(Acetylamino)tetrahydro-2-thiophenone
DL-N-Acetylhomocysteine thiolactone
Citiolase
NSC 22878
N-(2-Oxotetrahydrothiophen-3-yl)acetamide
Identifiers:
SMILES:
CC(O)=NC1CCSC1=O
InChI:
InChI=1S/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)
Key Properties
Melting Point
112 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.21 g/mol | CAS Common Chemistry |
| 159.20999999999998 g/mol | RDKit | |
| 159.035399528 g/mol | RDKit | |
| 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 |
| LogP | 0.9949 | RDKit |
| Molar Refractivity | 41.60780000000002 | RDKit |
