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| CAS No.: | 1195-16-0 |
|---|---|
| Name: | N-(Tetrahydro-2-oxo-3-thienyl)-acetamide |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C6H9NO2S |
| Molecular Weight: | 159.209 |
| Synonyms: | DL-3-(Acetylamino)tetrahydro-2-thiophenone;DL-N-Acetylhomocysteinethiolactone;N-(Tetrahydro-2-oxo-3-thienyl)acetamide;N-Acetyl-DL-homocysteinethiolactone;N-Acetylhomocysteine thiolactone;NSC 22878;Thioxidrene;a-Acetamido-g-thiobutyrolactone;Butyricacid, 2-acetamido-4-mercapto-, g-(thio lactone) (6CI);2-Acetamido-4-mercaptobutyric acid thiolactone;AHCTL;BO 714;Citiolase;Citiolone; |
| EINECS: | 214-793-8 |
| Density: | 1.263 g/cm3 |
| Melting Point: | 109-111 °C |
| Boiling Point: | 427.265 °C at 760 mmHg |
| Flash Point: | 212.202 °C |
| Hazard Symbols: |
 T, Xi
|
| Risk Codes: | 25-36/37/38 |
| Safety: | 22-24/25-45-36-26 |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 71.47000 |
| LogP: | 0.54550 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The N-(Tetrahydro-2-oxo-3-thienyl)-acetamide with CAS registry number of 1195-16-0 is also known as N-Acetylhomocysteine thiolactone. The IUPAC name is N-(2-Oxothiolan-3-yl)acetamide. Its EINECS registry number is 214-793-8. In addition, the formula is C6H9NO2S and the molecular weight is 159.21.
Physical properties about N-(Tetrahydro-2-oxo-3-thienyl)-acetamide are: (1)ACD/LogP: -0.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.8; (4)ACD/LogD (pH 7.4): -0.8; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.74; (8)ACD/KOC (pH 7.4): 8.74; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 62.68Å2; (13)Index of Refraction: 1.541; (14)Molar Refractivity: 39.65 cm3; (15)Molar Volume: 126 cm3; (16)Polarizability: 15.72×10-24cm3; (17)Surface Tension: 46.7 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 212.2 °C; (20)Enthalpy of Vaporization: 68.22 kJ/mol; (21)Boiling Point: 427.3 °C at 760 mmHg; (22)Vapour Pressure: 1.66E-07 mmHg at 25 °C
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. What's more, it's toxic if swallowed. During using it, wear suitable protective clothing. Besides, do not breathe dust and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you feel unwell seek or accident happens medical advice immediately.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(=O)NC1CCSC1=O
2. InChI: InChI=1S/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)
3. InChIKey: NRFJZTXWLKPZAV-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 1200mg/kg (1200mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 8, Pg. 72, 1958. | |
| rat | LD50 | intraperitoneal | 1950mg/kg (1950mg/kg) | "Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989Vol. 11, Pg. 362, 1989. |