2-(4-ethoxyiminobutyl)-3-hydroxy-5-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one

C21H29NO3S — CID 140983860

IUPAC2-(4-ethoxyiminobutyl)-3-hydroxy-5-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one
SMILESCCON=CCCCC1=C(O)CC(CC(C)Sc2ccccc2)CC1=O
InChIInChI=1S/C21H29NO3S/c1-3-25-22-12-8-7-11-19-20(23)14-17(15-21(19)24)13-16(2)26-18-9-5-4-6-10-18/h4-6,9-10,12,16-17,23H,3,7-8,11,13-15H2,1-2H3
InChIKeyCKCSRKCGZLNBIB-UHFFFAOYSA-N
MW375.53 g/mol
LogP5.54
Rot. Bonds10

About 2-(4-ethoxyiminobutyl)-3-hydroxy-5-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one

2-(4-ethoxyiminobutyl)-3-hydroxy-5-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one (PubChem CID 140983860) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is 2-(4-ethoxyiminobutyl)-3-hydroxy-5-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(4-ethoxyiminobutyl)-3-hydroxy-5-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one
PubChem CID140983860
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Name2-(4-ethoxyiminobutyl)-3-hydroxy-5-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one
SMILESCCON=CCCCC1=C(O)CC(CC(C)Sc2ccccc2)CC1=O
InChIInChI=1S/C21H29NO3S/c1-3-25-22-12-8-7-11-19-20(23)14-17(15-21(19)24)13-16(2)26-18-9-5-4-6-10-18/h4-6,9-10,12,16-17,23H,3,7-8,11,13-15H2,1-2H3
InChIKeyCKCSRKCGZLNBIB-UHFFFAOYSA-N
XLogP5.54
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.53
LogP ≤ 55.54
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyiminobutyl)-3-hydroxy-5-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one?
The IUPAC name of 2-(4-ethoxyiminobutyl)-3-hydroxy-5-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one (CID 140983860) is 2-(4-ethoxyiminobutyl)-3-hydroxy-5-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-(4-ethoxyiminobutyl)-3-hydroxy-5-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-(4-ethoxyiminobutyl)-3-hydroxy-5-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one is CCON=CCCCC1=C(O)CC(CC(C)Sc2ccccc2)CC1=O.
What is the InChIKey of 2-(4-ethoxyiminobutyl)-3-hydroxy-5-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one?
The InChIKey is CKCSRKCGZLNBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-3-25-22-12-8-7-11-19-20(23)14-17(15-21(19)24)13-16(2)26-18-9-5-4-6-10-18/h4-6,9-10,12,16-17,23H,3,7-8,11,13-15H2,1-2H3.
What are the key properties of 2-(4-ethoxyiminobutyl)-3-hydroxy-5-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one?
2-(4-ethoxyiminobutyl)-3-hydroxy-5-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one has a molecular weight of 375.53 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyiminobutyl)-3-hydroxy-5-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one is sourced from PubChem (CID 140983860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).