8-[(E)-N-ethoxy-C-propylcarbonimidoyl]-2-thiaspiro[4.5]decane-7,9-dione

C15H23NO3S — CID 13252361

IUPAC8-[(E)-N-ethoxy-C-propylcarbonimidoyl]-2-thiaspiro[4.5]decane-7,9-dione
SMILESCCC/C(=N\OCC)C1C(=O)CC2(CCSC2)CC1=O
InChIInChI=1S/C15H23NO3S/c1-3-5-11(16-19-4-2)14-12(17)8-15(9-13(14)18)6-7-20-10-15/h14H,3-10H2,1-2H3/b16-11+
InChIKeyYOSKDBHWSPRPAG-LFIBNONCSA-N
MW297.42 g/mol
LogP2.85
Rot. Bonds5

About 8-[(E)-N-ethoxy-C-propylcarbonimidoyl]-2-thiaspiro[4.5]decane-7,9-dione

8-[(E)-N-ethoxy-C-propylcarbonimidoyl]-2-thiaspiro[4.5]decane-7,9-dione (PubChem CID 13252361) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 8-[(E)-N-ethoxy-C-propylcarbonimidoyl]-2-thiaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[(E)-N-ethoxy-C-propylcarbonimidoyl]-2-thiaspiro[4.5]decane-7,9-dione
PubChem CID13252361
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name8-[(E)-N-ethoxy-C-propylcarbonimidoyl]-2-thiaspiro[4.5]decane-7,9-dione
SMILESCCC/C(=N\OCC)C1C(=O)CC2(CCSC2)CC1=O
InChIInChI=1S/C15H23NO3S/c1-3-5-11(16-19-4-2)14-12(17)8-15(9-13(14)18)6-7-20-10-15/h14H,3-10H2,1-2H3/b16-11+
InChIKeyYOSKDBHWSPRPAG-LFIBNONCSA-N
XLogP2.85
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-N-ethoxy-C-propyl-carbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione
CID 6376139
2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione
CID 484898
2-(N-ethoxy-C-propylcarbonimidoyl)-5-(thian-3-yl)cyclohexane-1,3-dione
CID 53848940
2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(thian-3-yl)cyclohexane-1,3-dione
CID 9949221
2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione
CID 4226956
2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(1-methylsulfanylcyclobutyl)cyclohexane-1,3-dione
CID 19807679
5-(2-ethylsulfanylpropyl)-2-(N-propoxy-C-propylcarbonimidoyl)cyclohexane-1,3-dione
CID 53849114
2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-methylsulfanylpropyl)cyclohexane-1,3-dione
CID 54286686
8-(N-Ethoxybutanimidoyl)-2-thiaspiro[4.5]decane-7,9-dione
CID 54519425
3-Imino-5,5-dimethyl-2-(thiolan-2-yl)cyclohexan-1-one
CID 57074738
8-(N-Ethoxybutanimidoyl)-4-methyl-2-thiaspiro[4.5]decane-7,9-dione
CID 71408685
2-(N-ethoxy-C-propylcarbonimidoyl)-5-(1-methylsulfanylcyclobutyl)cyclohexane-1,3-dione
CID 73654423

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-N-ethoxy-C-propylcarbonimidoyl]-2-thiaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[(E)-N-ethoxy-C-propylcarbonimidoyl]-2-thiaspiro[4.5]decane-7,9-dione (CID 13252361) is 8-[(E)-N-ethoxy-C-propylcarbonimidoyl]-2-thiaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[(E)-N-ethoxy-C-propylcarbonimidoyl]-2-thiaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[(E)-N-ethoxy-C-propylcarbonimidoyl]-2-thiaspiro[4.5]decane-7,9-dione is CCC/C(=N\OCC)C1C(=O)CC2(CCSC2)CC1=O.
What is the InChIKey of 8-[(E)-N-ethoxy-C-propylcarbonimidoyl]-2-thiaspiro[4.5]decane-7,9-dione?
The InChIKey is YOSKDBHWSPRPAG-LFIBNONCSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-3-5-11(16-19-4-2)14-12(17)8-15(9-13(14)18)6-7-20-10-15/h14H,3-10H2,1-2H3/b16-11+.
What are the key properties of 8-[(E)-N-ethoxy-C-propylcarbonimidoyl]-2-thiaspiro[4.5]decane-7,9-dione?
8-[(E)-N-ethoxy-C-propylcarbonimidoyl]-2-thiaspiro[4.5]decane-7,9-dione has a molecular weight of 297.42 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-N-ethoxy-C-propylcarbonimidoyl]-2-thiaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 13252361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).