3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-(propylsulfanylmethyl)pyran-2-one

C13H19NO4S — CID 135740286

IUPAC3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-(propylsulfanylmethyl)pyran-2-one
SMILESCCCSCc1cc(O)c(/C(C)=N/OCC)c(=O)o1
InChIInChI=1S/C13H19NO4S/c1-4-6-19-8-10-7-11(15)12(13(16)18-10)9(3)14-17-5-2/h7,15H,4-6,8H2,1-3H3/b14-9+
InChIKeyMXNMZKULHPLUIU-NTEUORMPSA-N
MW285.37 g/mol
LogP2.75
Rot. Bonds7

About 3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-(propylsulfanylmethyl)pyran-2-one

3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-(propylsulfanylmethyl)pyran-2-one (PubChem CID 135740286) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-(propylsulfanylmethyl)pyran-2-one.

Molecular Properties

Compound Name3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-(propylsulfanylmethyl)pyran-2-one
PubChem CID135740286
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-(propylsulfanylmethyl)pyran-2-one
SMILESCCCSCc1cc(O)c(/C(C)=N/OCC)c(=O)o1
InChIInChI=1S/C13H19NO4S/c1-4-6-19-8-10-7-11(15)12(13(16)18-10)9(3)14-17-5-2/h7,15H,4-6,8H2,1-3H3/b14-9+
InChIKeyMXNMZKULHPLUIU-NTEUORMPSA-N
XLogP2.75
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-hydroxy-3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-6-(propylsulfanylmethyl)pyran-2-one
CID 135740287
2H-Pyran-2,4(3H)-dione, 3-[1-(ethoxyamino)ethylidene]-6-methyl-
CID 136217309
4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enoxycarbonimidoyl)pyran-2-one
CID 136469021
3-(3-Ethylsulfanylpropanimidoyl)-4-hydroxy-6-methylpyran-2-one
CID 142092739
3-(N-ethoxy-C-methylcarbonimidoyl)-6-ethyl-4-hydroxypyran-2-one
CID 173431604
3-(N-ethoxy-C-methylcarbonimidoyl)-4-hydroxy-6-propylpyran-2-one
CID 173457726
6-ethyl-4-hydroxy-3-(C-methyl-N-prop-2-enoxycarbonimidoyl)pyran-2-one
CID 173457919
3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one
CID 136756949

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-(propylsulfanylmethyl)pyran-2-one?
The IUPAC name of 3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-(propylsulfanylmethyl)pyran-2-one (CID 135740286) is 3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-(propylsulfanylmethyl)pyran-2-one.
What is the SMILES notation for 3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-(propylsulfanylmethyl)pyran-2-one?
The canonical SMILES for 3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-(propylsulfanylmethyl)pyran-2-one is CCCSCc1cc(O)c(/C(C)=N/OCC)c(=O)o1.
What is the InChIKey of 3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-(propylsulfanylmethyl)pyran-2-one?
The InChIKey is MXNMZKULHPLUIU-NTEUORMPSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-4-6-19-8-10-7-11(15)12(13(16)18-10)9(3)14-17-5-2/h7,15H,4-6,8H2,1-3H3/b14-9+.
What are the key properties of 3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-(propylsulfanylmethyl)pyran-2-one?
3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-(propylsulfanylmethyl)pyran-2-one has a molecular weight of 285.37 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-(propylsulfanylmethyl)pyran-2-one is sourced from PubChem (CID 135740286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).