5-(2-ethylsulfanylpropyl)-3-hexylimino-2-(1-hydroxybutylidene)cyclohexan-1-one

C21H37NO2S — CID 135401801

IUPAC5-(2-ethylsulfanylpropyl)-3-hexylimino-2-(1-hydroxybutylidene)cyclohexan-1-one
SMILESCCCCCC/N=C1\CC(CC(C)SCC)CC(=O)C1=C(O)CCC
InChIInChI=1S/C21H37NO2S/c1-5-8-9-10-12-22-18-14-17(13-16(4)25-7-3)15-20(24)21(18)19(23)11-6-2/h16-17,23H,5-15H2,1-4H3/b21-19?,22-18+
InChIKeyNWTFTQXGWYREGU-GUHKSPAUSA-N
MW367.60 g/mol
LogP6.13
Rot. Bonds11

About 5-(2-ethylsulfanylpropyl)-3-hexylimino-2-(1-hydroxybutylidene)cyclohexan-1-one

5-(2-ethylsulfanylpropyl)-3-hexylimino-2-(1-hydroxybutylidene)cyclohexan-1-one (PubChem CID 135401801) has the molecular formula C21H37NO2S and a molecular weight of 367.60 g/mol. Its IUPAC name is 5-(2-ethylsulfanylpropyl)-3-hexylimino-2-(1-hydroxybutylidene)cyclohexan-1-one.

Molecular Properties

Compound Name5-(2-ethylsulfanylpropyl)-3-hexylimino-2-(1-hydroxybutylidene)cyclohexan-1-one
PubChem CID135401801
Molecular FormulaC21H37NO2S
Molecular Weight367.60 g/mol
Exact Mass367.25
IUPAC Name5-(2-ethylsulfanylpropyl)-3-hexylimino-2-(1-hydroxybutylidene)cyclohexan-1-one
SMILESCCCCCC/N=C1\CC(CC(C)SCC)CC(=O)C1=C(O)CCC
InChIInChI=1S/C21H37NO2S/c1-5-8-9-10-12-22-18-14-17(13-16(4)25-7-3)15-20(24)21(18)19(23)11-6-2/h16-17,23H,5-15H2,1-4H3/b21-19?,22-18+
InChIKeyNWTFTQXGWYREGU-GUHKSPAUSA-N
XLogP6.13
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.60
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylsulfanylpropyl)-3-hexylimino-2-(1-hydroxybutylidene)cyclohexan-1-one?
The IUPAC name of 5-(2-ethylsulfanylpropyl)-3-hexylimino-2-(1-hydroxybutylidene)cyclohexan-1-one (CID 135401801) is 5-(2-ethylsulfanylpropyl)-3-hexylimino-2-(1-hydroxybutylidene)cyclohexan-1-one.
What is the SMILES notation for 5-(2-ethylsulfanylpropyl)-3-hexylimino-2-(1-hydroxybutylidene)cyclohexan-1-one?
The canonical SMILES for 5-(2-ethylsulfanylpropyl)-3-hexylimino-2-(1-hydroxybutylidene)cyclohexan-1-one is CCCCCC/N=C1\CC(CC(C)SCC)CC(=O)C1=C(O)CCC.
What is the InChIKey of 5-(2-ethylsulfanylpropyl)-3-hexylimino-2-(1-hydroxybutylidene)cyclohexan-1-one?
The InChIKey is NWTFTQXGWYREGU-GUHKSPAUSA-N. The full InChI is InChI=1S/C21H37NO2S/c1-5-8-9-10-12-22-18-14-17(13-16(4)25-7-3)15-20(24)21(18)19(23)11-6-2/h16-17,23H,5-15H2,1-4H3/b21-19?,22-18+.
What are the key properties of 5-(2-ethylsulfanylpropyl)-3-hexylimino-2-(1-hydroxybutylidene)cyclohexan-1-one?
5-(2-ethylsulfanylpropyl)-3-hexylimino-2-(1-hydroxybutylidene)cyclohexan-1-one has a molecular weight of 367.60 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylsulfanylpropyl)-3-hexylimino-2-(1-hydroxybutylidene)cyclohexan-1-one is sourced from PubChem (CID 135401801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).