5-(4-butylsulfanylphenyl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one

C22H31NO3S — CID 135666733

IUPAC5-(4-butylsulfanylphenyl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCCCSc1ccc(C2CC(=O)C(/C(CCC)=N/OCC)=C(O)C2)cc1
InChIInChI=1S/C22H31NO3S/c1-4-7-13-27-18-11-9-16(10-12-18)17-14-20(24)22(21(25)15-17)19(8-5-2)23-26-6-3/h9-12,17,24H,4-8,13-15H2,1-3H3/b23-19+
InChIKeyZSOZMDAIVLKMTJ-FCDQGJHFSA-N
MW389.56 g/mol
LogP6.03
Rot. Bonds10

About 5-(4-butylsulfanylphenyl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one

5-(4-butylsulfanylphenyl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 135666733) has the molecular formula C22H31NO3S and a molecular weight of 389.56 g/mol. Its IUPAC name is 5-(4-butylsulfanylphenyl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(4-butylsulfanylphenyl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID135666733
Molecular FormulaC22H31NO3S
Molecular Weight389.56 g/mol
Exact Mass389.20
IUPAC Name5-(4-butylsulfanylphenyl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCCCSc1ccc(C2CC(=O)C(/C(CCC)=N/OCC)=C(O)C2)cc1
InChIInChI=1S/C22H31NO3S/c1-4-7-13-27-18-11-9-16(10-12-18)17-14-20(24)22(21(25)15-17)19(8-5-2)23-26-6-3/h9-12,17,24H,4-8,13-15H2,1-3H3/b23-19+
InChIKeyZSOZMDAIVLKMTJ-FCDQGJHFSA-N
XLogP6.03
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.56
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(2-Ethoxyiminoethyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
CID 88312084
2-(N-ethoxy-C-methylcarbonimidoyl)-3-prop-2-enoxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
CID 88519974
2-(1-Ethoxyaminoethylidene)-5-[2-(4-trifluoromethylphenylthio)ethyl]cyclohexane-1,3-dione
CID 136023246
2-(1-Ethoxyaminoethylidene)-5-[1-methyl-2-(4-trifluoromethylphenylthio)ethyl]cyclohexane-1,3-dione
CID 136029104
2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
CID 136047396
2-[N-[4-(4-fluorophenyl)butoxy]-C-propylcarbonimidoyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
CID 136047543
2-(1-Allyloxyaminopropylidene)5-[2-(4-trifluoromethylphenylthio)ethyl]cyclohexane-1,3-dione
CID 136077208
2-(1-Ethoxyaminopropylidene)-5-[2-(4-trifluoromethylphenylthio)propyl]cyclohexane-1,3-dione
CID 136088099
2-[C-ethyl-N-[4-(4-fluorophenyl)butoxy]carbonimidoyl]-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
CID 136128313
2-[C-ethyl-N-[4-(4-fluorophenyl)but-3-enoxy]carbonimidoyl]-3-hydroxy-5-(1-methylsulfanylcyclopropyl)cyclohex-2-en-1-one
CID 136129238
2-[1-(2-Butenyloxyamino)ethylidene]5-[2-(4-trifluoromethylphenylthio)ethyl]cyclohexane-1,3-dione
CID 136136645
2-(1-Propoxyaminopropylidene)-5-[2-(4-trifluoromethylphenylthio)ethyl]cyclohexane-1,3-dione
CID 136210007

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylsulfanylphenyl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 5-(4-butylsulfanylphenyl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one (CID 135666733) is 5-(4-butylsulfanylphenyl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 5-(4-butylsulfanylphenyl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 5-(4-butylsulfanylphenyl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one is CCCCSc1ccc(C2CC(=O)C(/C(CCC)=N/OCC)=C(O)C2)cc1.
What is the InChIKey of 5-(4-butylsulfanylphenyl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is ZSOZMDAIVLKMTJ-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H31NO3S/c1-4-7-13-27-18-11-9-16(10-12-18)17-14-20(24)22(21(25)15-17)19(8-5-2)23-26-6-3/h9-12,17,24H,4-8,13-15H2,1-3H3/b23-19+.
What are the key properties of 5-(4-butylsulfanylphenyl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
5-(4-butylsulfanylphenyl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 389.56 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylsulfanylphenyl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135666733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).