4-hydroxy-3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-6-(propylsulfanylmethyl)pyran-2-one

C14H19NO4S — CID 135740287

IUPAC4-hydroxy-3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-6-(propylsulfanylmethyl)pyran-2-one
SMILESC=CCO/N=C(\C)c1c(O)cc(CSCCC)oc1=O
InChIInChI=1S/C14H19NO4S/c1-4-6-18-15-10(3)13-12(16)8-11(19-14(13)17)9-20-7-5-2/h4,8,16H,1,5-7,9H2,2-3H3/b15-10+
InChIKeyJWVVINQNVOEGGT-XNTDXEJSSA-N
MW297.38 g/mol
LogP2.92
Rot. Bonds8

About 4-hydroxy-3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-6-(propylsulfanylmethyl)pyran-2-one

4-hydroxy-3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-6-(propylsulfanylmethyl)pyran-2-one (PubChem CID 135740287) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-6-(propylsulfanylmethyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-6-(propylsulfanylmethyl)pyran-2-one
PubChem CID135740287
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name4-hydroxy-3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-6-(propylsulfanylmethyl)pyran-2-one
SMILESC=CCO/N=C(\C)c1c(O)cc(CSCCC)oc1=O
InChIInChI=1S/C14H19NO4S/c1-4-6-18-15-10(3)13-12(16)8-11(19-14(13)17)9-20-7-5-2/h4,8,16H,1,5-7,9H2,2-3H3/b15-10+
InChIKeyJWVVINQNVOEGGT-XNTDXEJSSA-N
XLogP2.92
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.92
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-(propylsulfanylmethyl)pyran-2-one
CID 135740286
2H-Pyran-2,4(3H)-dione, 3-[1-(ethoxyamino)ethylidene]-6-methyl-
CID 136217309
4-hydroxy-3-(C-methyl-N-prop-2-enoxycarbonimidoyl)pyran-2-one
CID 136441398
4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enoxycarbonimidoyl)pyran-2-one
CID 136469021
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 4-hydroxy-3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-6-(propylsulfanylmethyl)pyran-2-one?
The IUPAC name of 4-hydroxy-3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-6-(propylsulfanylmethyl)pyran-2-one (CID 135740287) is 4-hydroxy-3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-6-(propylsulfanylmethyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-6-(propylsulfanylmethyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-6-(propylsulfanylmethyl)pyran-2-one is C=CCO/N=C(\C)c1c(O)cc(CSCCC)oc1=O.
What is the InChIKey of 4-hydroxy-3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-6-(propylsulfanylmethyl)pyran-2-one?
The InChIKey is JWVVINQNVOEGGT-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-4-6-18-15-10(3)13-12(16)8-11(19-14(13)17)9-20-7-5-2/h4,8,16H,1,5-7,9H2,2-3H3/b15-10+.
What are the key properties of 4-hydroxy-3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-6-(propylsulfanylmethyl)pyran-2-one?
4-hydroxy-3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-6-(propylsulfanylmethyl)pyran-2-one has a molecular weight of 297.38 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-6-(propylsulfanylmethyl)pyran-2-one is sourced from PubChem (CID 135740287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).