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Molecule
Tetradecylthioacetic Acid
CAS: 2921-20-2 · C16H32O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2921-20-2
- Molecular Formula
- C16H32O2S
- Molecular Mass
- 288.50 g/mol
Identifiers
CAS Registry Number
2921-20-2
SMILES
CCCCCCCCCCCCCCSCC(=O)O
InChI Key
IPBCWPPBAWQYOO-UHFFFAOYSA-N
InChI
InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16(17)18/h2-15H2,1H3,(H,17,18)
Names and Synonyms
- Tetradecylthioacetic Acid Synonym
- Acetic acid, 2-(tetradecylthio)- Synonym
- Acetic acid, (tetradecylthio)- Synonym
- 2-(Tetradecylthio)acetic acid Synonym
- Tetradecylthioacetic acid Synonym
- 1-Mono(carboxymethylthio)tetradecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.50 g/mol | CAS Common Chemistry |
| 288.49699999999996 g/mol | RDKit | |
| 288.497 g/mol | RDKit | |
| 288.49 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetradecylthioacetic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CSCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16(17)18/h2-15H2,1H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=IPBCWPPBAWQYOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64-66 °C | CAS Common Chemistry |
| Name | Tetradecylthioacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 5.505300000000005 | RDKit |
| 5.5053 | RDKit | |
| Molar Refractivity | 86.03880000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9375 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 288.212301264 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 288.50 g/mol. Edit any field — others recompute live.
