2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one

C16H27NO3S — CID 137143316

IUPAC2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCON=C(CC)C1=C(O)CC(CC(C)SCC)CC1=O
InChIInChI=1S/C16H27NO3S/c1-5-13(17-20-6-2)16-14(18)9-12(10-15(16)19)8-11(4)21-7-3/h11-12,18H,5-10H2,1-4H3
InChIKeyJDOOFTBMGLWURZ-UHFFFAOYSA-N
MW313.46 g/mol
LogP4.11
Rot. Bonds8

About 2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one

2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 137143316) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID137143316
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCON=C(CC)C1=C(O)CC(CC(C)SCC)CC1=O
InChIInChI=1S/C16H27NO3S/c1-5-13(17-20-6-2)16-14(18)9-12(10-15(16)19)8-11(4)21-7-3/h11-12,18H,5-10H2,1-4H3
InChIKeyJDOOFTBMGLWURZ-UHFFFAOYSA-N
XLogP4.11
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one (CID 137143316) is 2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one is CCON=C(CC)C1=C(O)CC(CC(C)SCC)CC1=O.
What is the InChIKey of 2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is JDOOFTBMGLWURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-5-13(17-20-6-2)16-14(18)9-12(10-15(16)19)8-11(4)21-7-3/h11-12,18H,5-10H2,1-4H3.
What are the key properties of 2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 313.46 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 137143316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).