5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one

C18H29NO3S — CID 135783412

IUPAC5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one
SMILESC=CCO/N=C(\CCC)C1=C(O)CC(C[C@@H](C)SCC)CC1=O
InChIInChI=1S/C18H29NO3S/c1-5-8-15(19-22-9-6-2)18-16(20)11-14(12-17(18)21)10-13(4)23-7-3/h6,13-14,20H,2,5,7-12H2,1,3-4H3/b19-15+/t13-,14?/m1/s1
InChIKeyYSYBMOYYJRRHIG-OXEBKDJESA-N
MW339.50 g/mol
LogP4.67
Rot. Bonds10

About 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one

5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one (PubChem CID 135783412) has the molecular formula C18H29NO3S and a molecular weight of 339.50 g/mol. Its IUPAC name is 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one
PubChem CID135783412
Molecular FormulaC18H29NO3S
Molecular Weight339.50 g/mol
Exact Mass339.19
IUPAC Name5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one
SMILESC=CCO/N=C(\CCC)C1=C(O)CC(C[C@@H](C)SCC)CC1=O
InChIInChI=1S/C18H29NO3S/c1-5-8-15(19-22-9-6-2)18-16(20)11-14(12-17(18)21)10-13(4)23-7-3/h6,13-14,20H,2,5,7-12H2,1,3-4H3/b19-15+/t13-,14?/m1/s1
InChIKeyYSYBMOYYJRRHIG-OXEBKDJESA-N
XLogP4.67
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 54.67
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 135846942
dec-1-ene;2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 174476049
2-(C-butyl-N-ethoxycarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 137121331
(5R)-5-[(2R)-2-ethylsulfanylpropyl]-3-methoxy-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one
CID 40535006
5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-prop-2-enyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
CID 136836638
2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 137143316
(5R)-2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one
CID 137078095
(5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2S)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one
CID 136783603
2-[N-(1-ethoxyethoxy)-C-propylcarbonimidoyl]-5-[2-(1-ethylsulfanylethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one
CID 173422914
5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-phenyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
CID 135602904
2-[C-(1-aminopropyl)-N-ethoxycarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 174410887
2-(N-ethoxy-C-propylcarbonimidoyl)-5-(1-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 173372278

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one?
The IUPAC name of 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one (CID 135783412) is 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one.
What is the SMILES notation for 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one?
The canonical SMILES for 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one is C=CCO/N=C(\CCC)C1=C(O)CC(C[C@@H](C)SCC)CC1=O.
What is the InChIKey of 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one?
The InChIKey is YSYBMOYYJRRHIG-OXEBKDJESA-N. The full InChI is InChI=1S/C18H29NO3S/c1-5-8-15(19-22-9-6-2)18-16(20)11-14(12-17(18)21)10-13(4)23-7-3/h6,13-14,20H,2,5,7-12H2,1,3-4H3/b19-15+/t13-,14?/m1/s1.
What are the key properties of 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one?
5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one has a molecular weight of 339.50 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135783412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).