2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one

C17H26ClNO4S — CID 137196058

IUPAC2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one
SMILESCC/C(=N/OC/C=C/Cl)C1=C(O)CC(CC(C)S(=O)CC)CC1=O
InChIInChI=1S/C17H26ClNO4S/c1-4-14(19-23-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)24(22)5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14-
InChIKeyUABMGBLIZYILDD-SUJSHMTESA-N
MW375.92 g/mol
LogP3.86
Rot. Bonds9

About 2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one

2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 137196058) has the molecular formula C17H26ClNO4S and a molecular weight of 375.92 g/mol. Its IUPAC name is 2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID137196058
Molecular FormulaC17H26ClNO4S
Molecular Weight375.92 g/mol
Exact Mass375.13
IUPAC Name2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one
SMILESCC/C(=N/OC/C=C/Cl)C1=C(O)CC(CC(C)S(=O)CC)CC1=O
InChIInChI=1S/C17H26ClNO4S/c1-4-14(19-23-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)24(22)5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14-
InChIKeyUABMGBLIZYILDD-SUJSHMTESA-N
XLogP3.86
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.92
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one (CID 137196058) is 2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one is CC/C(=N/OC/C=C/Cl)C1=C(O)CC(CC(C)S(=O)CC)CC1=O.
What is the InChIKey of 2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is UABMGBLIZYILDD-SUJSHMTESA-N. The full InChI is InChI=1S/C17H26ClNO4S/c1-4-14(19-23-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)24(22)5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14-.
What are the key properties of 2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one?
2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 375.92 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 137196058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).