2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohex-2-en-1-one

C17H26ClNO2S — CID 20734820

IUPAC2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohex-2-en-1-one
SMILESCCSC(C)CC1CC=C(/C(CC)=N/OC/C=C/Cl)C(=O)C1
InChIInChI=1S/C17H26ClNO2S/c1-4-16(19-21-10-6-9-18)15-8-7-14(12-17(15)20)11-13(3)22-5-2/h6,8-9,13-14H,4-5,7,10-12H2,1-3H3/b9-6+,19-16+
InChIKeyFOHFLZGDOROMQC-INBDNGFVSA-N
MW343.92 g/mol
LogP4.96
Rot. Bonds9

About 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohex-2-en-1-one

2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohex-2-en-1-one (PubChem CID 20734820) has the molecular formula C17H26ClNO2S and a molecular weight of 343.92 g/mol. Its IUPAC name is 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohex-2-en-1-one
PubChem CID20734820
Molecular FormulaC17H26ClNO2S
Molecular Weight343.92 g/mol
Exact Mass343.14
IUPAC Name2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohex-2-en-1-one
SMILESCCSC(C)CC1CC=C(/C(CC)=N/OC/C=C/Cl)C(=O)C1
InChIInChI=1S/C17H26ClNO2S/c1-4-16(19-21-10-6-9-18)15-8-7-14(12-17(15)20)11-13(3)22-5-2/h6,8-9,13-14H,4-5,7,10-12H2,1-3H3/b9-6+,19-16+
InChIKeyFOHFLZGDOROMQC-INBDNGFVSA-N
XLogP4.96
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.92
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohex-2-en-1-one (CID 20734820) is 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohex-2-en-1-one is CCSC(C)CC1CC=C(/C(CC)=N/OC/C=C/Cl)C(=O)C1.
What is the InChIKey of 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohex-2-en-1-one?
The InChIKey is FOHFLZGDOROMQC-INBDNGFVSA-N. The full InChI is InChI=1S/C17H26ClNO2S/c1-4-16(19-21-10-6-9-18)15-8-7-14(12-17(15)20)11-13(3)22-5-2/h6,8-9,13-14H,4-5,7,10-12H2,1-3H3/b9-6+,19-16+.
What are the key properties of 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohex-2-en-1-one?
2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohex-2-en-1-one has a molecular weight of 343.92 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)cyclohex-2-en-1-one is sourced from PubChem (CID 20734820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).