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

C21H29NO2S — CID 135602904

IUPAC5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-phenyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
SMILESCCC/C(=N\c1ccccc1)C1=C(O)CC(C[C@@H](C)SCC)CC1=O
InChIInChI=1S/C21H29NO2S/c1-4-9-18(22-17-10-7-6-8-11-17)21-19(23)13-16(14-20(21)24)12-15(3)25-5-2/h6-8,10-11,15-16,23H,4-5,9,12-14H2,1-3H3/b22-18+/t15-,16?/m1/s1
InChIKeyOCDYDLJKTFEGFQ-YLTKWMDOSA-N
MW359.54 g/mol
LogP5.88
Rot. Bonds8

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

5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-phenyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one (PubChem CID 135602904) has the molecular formula C21H29NO2S and a molecular weight of 359.54 g/mol. Its IUPAC name is 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-phenyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-phenyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
PubChem CID135602904
Molecular FormulaC21H29NO2S
Molecular Weight359.54 g/mol
Exact Mass359.19
IUPAC Name5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-phenyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
SMILESCCC/C(=N\c1ccccc1)C1=C(O)CC(C[C@@H](C)SCC)CC1=O
InChIInChI=1S/C21H29NO2S/c1-4-9-18(22-17-10-7-6-8-11-17)21-19(23)13-16(14-20(21)24)12-15(3)25-5-2/h6-8,10-11,15-16,23H,4-5,9,12-14H2,1-3H3/b22-18+/t15-,16?/m1/s1
InChIKeyOCDYDLJKTFEGFQ-YLTKWMDOSA-N
XLogP5.88
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.54
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-phenyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one?
The IUPAC name of 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-phenyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one (CID 135602904) is 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-phenyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-phenyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one?
The canonical SMILES for 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-phenyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one is CCC/C(=N\c1ccccc1)C1=C(O)CC(C[C@@H](C)SCC)CC1=O.
What is the InChIKey of 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-phenyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one?
The InChIKey is OCDYDLJKTFEGFQ-YLTKWMDOSA-N. The full InChI is InChI=1S/C21H29NO2S/c1-4-9-18(22-17-10-7-6-8-11-17)21-19(23)13-16(14-20(21)24)12-15(3)25-5-2/h6-8,10-11,15-16,23H,4-5,9,12-14H2,1-3H3/b22-18+/t15-,16?/m1/s1.
What are the key properties of 5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-phenyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one?
5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-phenyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one has a molecular weight of 359.54 g/mol, XLogP of 5.88, 8 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-phenyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135602904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).