2-(diethylamino)-1-methylsulfanyl-2-oxo-N-[(E)-1-phenylprop-1-en-2-yl]ethanimine oxide

C16H22N2O2S — CID 134920190

IUPAC2-(diethylamino)-1-methylsulfanyl-2-oxo-N-[(E)-1-phenylprop-1-en-2-yl]ethanimine oxide
SMILESCCN(CC)C(=O)/C(SC)=[N+]([O-])\C(C)=C\c1ccccc1
InChIInChI=1S/C16H22N2O2S/c1-5-17(6-2)15(19)16(21-4)18(20)13(3)12-14-10-8-7-9-11-14/h7-12H,5-6H2,1-4H3/b13-12+,18-16-
InChIKeyVQARKLQJRQSBBS-JLTHHMQYSA-N
MW306.43 g/mol
LogP3.19
Rot. Bonds4

About 2-(diethylamino)-1-methylsulfanyl-2-oxo-N-[(E)-1-phenylprop-1-en-2-yl]ethanimine oxide

2-(diethylamino)-1-methylsulfanyl-2-oxo-N-[(E)-1-phenylprop-1-en-2-yl]ethanimine oxide (PubChem CID 134920190) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-(diethylamino)-1-methylsulfanyl-2-oxo-N-[(E)-1-phenylprop-1-en-2-yl]ethanimine oxide.

Molecular Properties

Compound Name2-(diethylamino)-1-methylsulfanyl-2-oxo-N-[(E)-1-phenylprop-1-en-2-yl]ethanimine oxide
PubChem CID134920190
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name2-(diethylamino)-1-methylsulfanyl-2-oxo-N-[(E)-1-phenylprop-1-en-2-yl]ethanimine oxide
SMILESCCN(CC)C(=O)/C(SC)=[N+]([O-])\C(C)=C\c1ccccc1
InChIInChI=1S/C16H22N2O2S/c1-5-17(6-2)15(19)16(21-4)18(20)13(3)12-14-10-8-7-9-11-14/h7-12H,5-6H2,1-4H3/b13-12+,18-16-
InChIKeyVQARKLQJRQSBBS-JLTHHMQYSA-N
XLogP3.19
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-1-methylsulfanyl-2-oxo-N-[(E)-1-phenylprop-1-en-2-yl]ethanimine oxide?
The IUPAC name of 2-(diethylamino)-1-methylsulfanyl-2-oxo-N-[(E)-1-phenylprop-1-en-2-yl]ethanimine oxide (CID 134920190) is 2-(diethylamino)-1-methylsulfanyl-2-oxo-N-[(E)-1-phenylprop-1-en-2-yl]ethanimine oxide.
What is the SMILES notation for 2-(diethylamino)-1-methylsulfanyl-2-oxo-N-[(E)-1-phenylprop-1-en-2-yl]ethanimine oxide?
The canonical SMILES for 2-(diethylamino)-1-methylsulfanyl-2-oxo-N-[(E)-1-phenylprop-1-en-2-yl]ethanimine oxide is CCN(CC)C(=O)/C(SC)=[N+]([O-])\C(C)=C\c1ccccc1.
What is the InChIKey of 2-(diethylamino)-1-methylsulfanyl-2-oxo-N-[(E)-1-phenylprop-1-en-2-yl]ethanimine oxide?
The InChIKey is VQARKLQJRQSBBS-JLTHHMQYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-5-17(6-2)15(19)16(21-4)18(20)13(3)12-14-10-8-7-9-11-14/h7-12H,5-6H2,1-4H3/b13-12+,18-16-.
What are the key properties of 2-(diethylamino)-1-methylsulfanyl-2-oxo-N-[(E)-1-phenylprop-1-en-2-yl]ethanimine oxide?
2-(diethylamino)-1-methylsulfanyl-2-oxo-N-[(E)-1-phenylprop-1-en-2-yl]ethanimine oxide has a molecular weight of 306.43 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-1-methylsulfanyl-2-oxo-N-[(E)-1-phenylprop-1-en-2-yl]ethanimine oxide is sourced from PubChem (CID 134920190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).