About 2-[5-(2-butanoyloxyethyl)-2-oxo-3-[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
2-[5-(2-butanoyloxyethyl)-2-oxo-3-[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate (PubChem CID 118474652) has the molecular formula C21H37N3O7S2
and a molecular weight of 507.68 g/mol. Its IUPAC name is 2-[5-(2-butanoyloxyethyl)-2-oxo-3-[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate.
Molecular Properties
| Compound Name | 2-[5-(2-butanoyloxyethyl)-2-oxo-3-[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate |
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| PubChem CID | 118474652 |
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| Molecular Formula | C21H37N3O7S2 |
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| Molecular Weight | 507.68 g/mol |
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| Exact Mass | 507.21 |
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| IUPAC Name | 2-[5-(2-butanoyloxyethyl)-2-oxo-3-[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate |
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| SMILES | CCCC(=O)OCCN1CN(CCOC(=O)CC(C)S)C(=O)N(CCOC(=O)CC(C)S)C1 |
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| InChI | InChI=1S/C21H37N3O7S2/c1-4-5-18(25)29-9-6-22-14-23(7-10-30-19(26)12-16(2)32)21(28)24(15-22)8-11-31-20(27)13-17(3)33/h16-17,32-33H,4-15H2,1-3H3 |
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| InChIKey | VAYBJKLSGHNTPP-UHFFFAOYSA-N |
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| XLogP | 1.79 |
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| TPSA | 105.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.68 |
| LogP ≤ 5 | 1.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-(2-butanoyloxyethyl)-2-oxo-3-[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate?
The IUPAC name of 2-[5-(2-butanoyloxyethyl)-2-oxo-3-[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate (CID 118474652) is 2-[5-(2-butanoyloxyethyl)-2-oxo-3-[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate.
What is the SMILES notation for 2-[5-(2-butanoyloxyethyl)-2-oxo-3-[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate?
The canonical SMILES for 2-[5-(2-butanoyloxyethyl)-2-oxo-3-[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate is CCCC(=O)OCCN1CN(CCOC(=O)CC(C)S)C(=O)N(CCOC(=O)CC(C)S)C1.
What is the InChIKey of 2-[5-(2-butanoyloxyethyl)-2-oxo-3-[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate?
The InChIKey is VAYBJKLSGHNTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O7S2/c1-4-5-18(25)29-9-6-22-14-23(7-10-30-19(26)12-16(2)32)21(28)24(15-22)8-11-31-20(27)13-17(3)33/h16-17,32-33H,4-15H2,1-3H3.
What are the key properties of 2-[5-(2-butanoyloxyethyl)-2-oxo-3-[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate?
2-[5-(2-butanoyloxyethyl)-2-oxo-3-[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate has a molecular weight of 507.68 g/mol, XLogP of 1.79, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-butanoyloxyethyl)-2-oxo-3-[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate is sourced from PubChem (CID 118474652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).