| Canonical Smiles | C1C(C(C(S1)CCCCC(=O)O)N)N |
|---|---|
| IUPAC Name | 5-(3,4-diaminothiolan-2-yl)pentanoic acid |
| InChIKey | JKNCSZDPWAVQAI-UHFFFAOYSA-N |
| INCHI | 1S/C9H18N2O2S/c10-6-5-14-7(9(6)11)3-1-2-4-8(12)13/h6-7,9H,1-5,10-11H2,(H,12,13) |
| Molecular Weight | 218.320 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acids and conjugates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Medium-chain fatty acids |
| Alternative Parents | Thia fatty acids Heterocyclic fatty acids Thiolanes Amino acids Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Medium-chain fatty acid - Heterocyclic fatty acid - Thia fatty acid - Thiolane - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Organoheterocyclic compound - Dialkylthioether - Carboxylic acid - Thioether - Monocarboxylic acid or derivatives - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Primary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
| External Descriptors | Not available |
| Molecular Weight | 218.320 g/mol |
|---|---|
| XLogP3 | -2.700 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 218.109 Da |
| Monoisotopic Mass | 218.109 Da |
| Topological Polar Surface Area | 115.000 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 201.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
