About 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 135754231) has the molecular formula C18H28ClNO3S
and a molecular weight of 373.95 g/mol. Its IUPAC name is 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one.
Molecular Properties
| Compound Name | 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one |
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| PubChem CID | 135754231 |
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| Molecular Formula | C18H28ClNO3S |
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| Molecular Weight | 373.95 g/mol |
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| Exact Mass | 373.15 |
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| IUPAC Name | 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one |
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| SMILES | CCC/C(=N\OC/C=C/Cl)C1=C(O)CC(CC(C)SCC)CC1=O |
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| InChI | InChI=1S/C18H28ClNO3S/c1-4-7-15(20-23-9-6-8-19)18-16(21)11-14(12-17(18)22)10-13(3)24-5-2/h6,8,13-14,21H,4-5,7,9-12H2,1-3H3/b8-6+,20-15+ |
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| InChIKey | YXBDMGSFNUJTBR-NFSGWXFISA-N |
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| XLogP | 5.23 |
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| TPSA | 58.89 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 24 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 373.95 |
| LogP ≤ 5 | 5.23 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one (CID 135754231) is 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one is CCC/C(=N\OC/C=C/Cl)C1=C(O)CC(CC(C)SCC)CC1=O.
What is the InChIKey of 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is YXBDMGSFNUJTBR-NFSGWXFISA-N. The full InChI is InChI=1S/C18H28ClNO3S/c1-4-7-15(20-23-9-6-8-19)18-16(21)11-14(12-17(18)22)10-13(3)24-5-2/h6,8,13-14,21H,4-5,7,9-12H2,1-3H3/b8-6+,20-15+.
What are the key properties of 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 373.95 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135754231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).