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Molecule
(±)-Thiopental
CAS: 76-75-5 · C11H18N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76-75-5
- Molecular Formula
- C11H18N2O2S
- Molecular Mass
- 242.34 g/mol
Identifiers
CAS Registry Number
76-75-5
SMILES
CCCC(C)C1(CC)C(O)=NC(=S)N=C1O
InChI Key
IUJDSEJGGMCXSG-UHFFFAOYSA-N
InChI
InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
Names and Synonyms
- (±)-Thiopental Common Name
- 4,6(1H,5H)-Pyrimidinedione, 5-ethyldihydro-5-(1-methylbutyl)-2-thioxo- Synonym
- Barbituric acid, 5-ethyl-5-(1-methylbutyl)-2-thio- Synonym
- 5-Ethyldihydro-5-(1-methylbutyl)-2-thioxo-4,6(1H,5H)-pyrimidinedione Synonym
- Intraval Synonym
- Penthiobarbital Synonym
- Thiomebumal Synonym
- Thiopental Synonym
- Thiopentone Synonym
- Thiothal Synonym
- 5-Ethyl-5-(1-methylbutyl)-2-thiobarbituric acid Synonym
- Thiopentobarbital Synonym
- 2-Thio-5-ethyl-5-sec-pentylbarbituric acid Synonym
- Thiopentobarbituric acid Synonym
- Pentothiobarbital Synonym
- Thiopentobarbitone Synonym
- Thionembutal Synonym
- (±)-Thiopental Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.34 g/mol | CAS Common Chemistry |
| 242.34400000000002 g/mol | RDKit | |
| 242.344 g/mol | RDKit | |
| 242.337 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC(=S)NC(=O)C1(CC)C(C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=IUJDSEJGGMCXSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-159 °C | CAS Common Chemistry |
| Name | (±)-Thiopental | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 3.030500000000001 | RDKit |
| 3.0305 | RDKit | |
| Molar Refractivity | 69.52160000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 242.108898816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 242.34 g/mol. Edit any field — others recompute live.
