2-(C-butyl-N-ethoxycarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one

C18H31NO3S — CID 137121331

IUPAC2-(C-butyl-N-ethoxycarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O
InChIInChI=1S/C18H31NO3S/c1-5-8-9-15(19-22-6-2)18-16(20)11-14(12-17(18)21)10-13(4)23-7-3/h13-14,20H,5-12H2,1-4H3
InChIKeyFSZWJMVHHHUJFV-UHFFFAOYSA-N
MW341.52 g/mol
LogP4.89
Rot. Bonds10

About 2-(C-butyl-N-ethoxycarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one

2-(C-butyl-N-ethoxycarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 137121331) has the molecular formula C18H31NO3S and a molecular weight of 341.52 g/mol. Its IUPAC name is 2-(C-butyl-N-ethoxycarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(C-butyl-N-ethoxycarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID137121331
Molecular FormulaC18H31NO3S
Molecular Weight341.52 g/mol
Exact Mass341.20
IUPAC Name2-(C-butyl-N-ethoxycarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O
InChIInChI=1S/C18H31NO3S/c1-5-8-9-15(19-22-6-2)18-16(20)11-14(12-17(18)21)10-13(4)23-7-3/h13-14,20H,5-12H2,1-4H3
InChIKeyFSZWJMVHHHUJFV-UHFFFAOYSA-N
XLogP4.89
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 54.89
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-(C-butyl-N-ethoxycarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(C-butyl-N-ethoxycarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one (CID 137121331) is 2-(C-butyl-N-ethoxycarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(C-butyl-N-ethoxycarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(C-butyl-N-ethoxycarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one is CCCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O.
What is the InChIKey of 2-(C-butyl-N-ethoxycarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is FSZWJMVHHHUJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3S/c1-5-8-9-15(19-22-6-2)18-16(20)11-14(12-17(18)21)10-13(4)23-7-3/h13-14,20H,5-12H2,1-4H3.
What are the key properties of 2-(C-butyl-N-ethoxycarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
2-(C-butyl-N-ethoxycarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 341.52 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(C-butyl-N-ethoxycarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 137121331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).