2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-methylsulfonylcyclohex-2-en-1-one

C12H19NO5S — CID 151274125

IUPAC2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-methylsulfonylcyclohex-2-en-1-one
SMILESCCON=C(CC)C1=C(O)CC(S(C)(=O)=O)CC1=O
InChIInChI=1S/C12H19NO5S/c1-4-9(13-18-5-2)12-10(14)6-8(7-11(12)15)19(3,16)17/h8,14H,4-7H2,1-3H3
InChIKeyNWZSJLZMBKLHHN-UHFFFAOYSA-N
MW289.35 g/mol
LogP1.38
Rot. Bonds5

About 2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-methylsulfonylcyclohex-2-en-1-one

2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-methylsulfonylcyclohex-2-en-1-one (PubChem CID 151274125) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-methylsulfonylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-methylsulfonylcyclohex-2-en-1-one
PubChem CID151274125
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-methylsulfonylcyclohex-2-en-1-one
SMILESCCON=C(CC)C1=C(O)CC(S(C)(=O)=O)CC1=O
InChIInChI=1S/C12H19NO5S/c1-4-9(13-18-5-2)12-10(14)6-8(7-11(12)15)19(3,16)17/h8,14H,4-7H2,1-3H3
InChIKeyNWZSJLZMBKLHHN-UHFFFAOYSA-N
XLogP1.38
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-methylsulfonylcyclohex-2-en-1-one?
The IUPAC name of 2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-methylsulfonylcyclohex-2-en-1-one (CID 151274125) is 2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-methylsulfonylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-methylsulfonylcyclohex-2-en-1-one?
The canonical SMILES for 2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-methylsulfonylcyclohex-2-en-1-one is CCON=C(CC)C1=C(O)CC(S(C)(=O)=O)CC1=O.
What is the InChIKey of 2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-methylsulfonylcyclohex-2-en-1-one?
The InChIKey is NWZSJLZMBKLHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-4-9(13-18-5-2)12-10(14)6-8(7-11(12)15)19(3,16)17/h8,14H,4-7H2,1-3H3.
What are the key properties of 2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-methylsulfonylcyclohex-2-en-1-one?
2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-methylsulfonylcyclohex-2-en-1-one has a molecular weight of 289.35 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-methylsulfonylcyclohex-2-en-1-one is sourced from PubChem (CID 151274125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).