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

C18H29NO2S — CID 136836638

IUPAC5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-prop-2-enyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
SMILESC=CC/N=C(\CCC)C1=C(O)CC(C[C@@H](C)SCC)CC1=O
InChIInChI=1S/C18H29NO2S/c1-5-8-15(19-9-6-2)18-16(20)11-14(12-17(18)21)10-13(4)22-7-3/h6,13-14,20H,2,5,7-12H2,1,3-4H3/b19-15+/t13-,14?/m1/s1
InChIKeyRQVABKICVCUIHI-OXEBKDJESA-N
MW323.50 g/mol
LogP4.74
Rot. Bonds9

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

5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-prop-2-enyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one (PubChem CID 136836638) has the molecular formula C18H29NO2S and a molecular weight of 323.50 g/mol. Its IUPAC name is 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-prop-2-enyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-prop-2-enyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
PubChem CID136836638
Molecular FormulaC18H29NO2S
Molecular Weight323.50 g/mol
Exact Mass323.19
IUPAC Name5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-prop-2-enyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
SMILESC=CC/N=C(\CCC)C1=C(O)CC(C[C@@H](C)SCC)CC1=O
InChIInChI=1S/C18H29NO2S/c1-5-8-15(19-9-6-2)18-16(20)11-14(12-17(18)21)10-13(4)22-7-3/h6,13-14,20H,2,5,7-12H2,1,3-4H3/b19-15+/t13-,14?/m1/s1
InChIKeyRQVABKICVCUIHI-OXEBKDJESA-N
XLogP4.74
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-prop-2-enyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one?
The IUPAC name of 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-prop-2-enyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one (CID 136836638) is 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-prop-2-enyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-prop-2-enyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one?
The canonical SMILES for 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-prop-2-enyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one is C=CC/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-(N-prop-2-enyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one?
The InChIKey is RQVABKICVCUIHI-OXEBKDJESA-N. The full InChI is InChI=1S/C18H29NO2S/c1-5-8-15(19-9-6-2)18-16(20)11-14(12-17(18)21)10-13(4)22-7-3/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-(N-prop-2-enyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one?
5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-prop-2-enyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one has a molecular weight of 323.50 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-prop-2-enyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one is sourced from PubChem (CID 136836638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).