3-(3-ethylsulfanylpropanimidoyl)-4-hydroxy-6-methylpyran-2-one

C11H15NO3S — CID 142092739

IUPAC3-(3-ethylsulfanylpropanimidoyl)-4-hydroxy-6-methylpyran-2-one
SMILES[H]/N=C(\CCSCC)c1c(O)cc(C)oc1=O
InChIInChI=1S/C11H15NO3S/c1-3-16-5-4-8(12)10-9(13)6-7(2)15-11(10)14/h6,12-13H,3-5H2,1-2H3/b12-8+
InChIKeyGSBQOKSVVLNTDR-XYOKQWHBSA-N
MW241.31 g/mol
LogP2.16
Rot. Bonds5

About 3-(3-ethylsulfanylpropanimidoyl)-4-hydroxy-6-methylpyran-2-one

3-(3-ethylsulfanylpropanimidoyl)-4-hydroxy-6-methylpyran-2-one (PubChem CID 142092739) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-(3-ethylsulfanylpropanimidoyl)-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-(3-ethylsulfanylpropanimidoyl)-4-hydroxy-6-methylpyran-2-one
PubChem CID142092739
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name3-(3-ethylsulfanylpropanimidoyl)-4-hydroxy-6-methylpyran-2-one
SMILES[H]/N=C(\CCSCC)c1c(O)cc(C)oc1=O
InChIInChI=1S/C11H15NO3S/c1-3-16-5-4-8(12)10-9(13)6-7(2)15-11(10)14/h6,12-13H,3-5H2,1-2H3/b12-8+
InChIKeyGSBQOKSVVLNTDR-XYOKQWHBSA-N
XLogP2.16
TPSA74.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-6-(propylsulfanylmethyl)pyran-2-one
CID 135740286
4-Hydroxy-6-methyl-3-(7-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one
CID 135855056
4-Hydroxy-6-methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one
CID 142092735
6-Methyl-3-(2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)pyran-2-one
CID 142092759

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfanylpropanimidoyl)-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-(3-ethylsulfanylpropanimidoyl)-4-hydroxy-6-methylpyran-2-one (CID 142092739) is 3-(3-ethylsulfanylpropanimidoyl)-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-(3-ethylsulfanylpropanimidoyl)-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-(3-ethylsulfanylpropanimidoyl)-4-hydroxy-6-methylpyran-2-one is [H]/N=C(\CCSCC)c1c(O)cc(C)oc1=O.
What is the InChIKey of 3-(3-ethylsulfanylpropanimidoyl)-4-hydroxy-6-methylpyran-2-one?
The InChIKey is GSBQOKSVVLNTDR-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-3-16-5-4-8(12)10-9(13)6-7(2)15-11(10)14/h6,12-13H,3-5H2,1-2H3/b12-8+.
What are the key properties of 3-(3-ethylsulfanylpropanimidoyl)-4-hydroxy-6-methylpyran-2-one?
3-(3-ethylsulfanylpropanimidoyl)-4-hydroxy-6-methylpyran-2-one has a molecular weight of 241.31 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanylpropanimidoyl)-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 142092739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).