(5R)-5-[(2R)-2-ethylsulfanylpropyl]-2-(1-hydroxybutylidene)-3-iminocyclohexan-1-one

C15H25NO2S — CID 136757931

IUPAC(5R)-5-[(2R)-2-ethylsulfanylpropyl]-2-(1-hydroxybutylidene)-3-iminocyclohexan-1-one
SMILES[H]/N=C1\C[C@@H](C[C@@H](C)SCC)CC(=O)C1=C(O)CCC
InChIInChI=1S/C15H25NO2S/c1-4-6-13(17)15-12(16)8-11(9-14(15)18)7-10(3)19-5-2/h10-11,16-17H,4-9H2,1-3H3/b15-13?,16-12+/t10-,11-/m1/s1
InChIKeyZRJCWIIQSOOKEW-GYGCWWRNSA-N
MW283.44 g/mol
LogP4.13
Rot. Bonds6

About (5R)-5-[(2R)-2-ethylsulfanylpropyl]-2-(1-hydroxybutylidene)-3-iminocyclohexan-1-one

(5R)-5-[(2R)-2-ethylsulfanylpropyl]-2-(1-hydroxybutylidene)-3-iminocyclohexan-1-one (PubChem CID 136757931) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is (5R)-5-[(2R)-2-ethylsulfanylpropyl]-2-(1-hydroxybutylidene)-3-iminocyclohexan-1-one.

Molecular Properties

Compound Name(5R)-5-[(2R)-2-ethylsulfanylpropyl]-2-(1-hydroxybutylidene)-3-iminocyclohexan-1-one
PubChem CID136757931
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Name(5R)-5-[(2R)-2-ethylsulfanylpropyl]-2-(1-hydroxybutylidene)-3-iminocyclohexan-1-one
SMILES[H]/N=C1\C[C@@H](C[C@@H](C)SCC)CC(=O)C1=C(O)CCC
InChIInChI=1S/C15H25NO2S/c1-4-6-13(17)15-12(16)8-11(9-14(15)18)7-10(3)19-5-2/h10-11,16-17H,4-9H2,1-3H3/b15-13?,16-12+/t10-,11-/m1/s1
InChIKeyZRJCWIIQSOOKEW-GYGCWWRNSA-N
XLogP4.13
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-ethylsulfanylpropyl)-3-hexylimino-2-(1-hydroxybutylidene)cyclohexan-1-one
CID 135401801
5-(2-ethylsulfanylpropyl)-2-[6-(hydroxyamino)hexan-3-ylidene]cyclohexane-1,3-dione
CID 88726489
5-(2-ethylsulfanylpropyl)-3-(hydroxymethyl)-2-methylcyclohex-2-en-1-one
CID 145199392
2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 135846942
5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-phenyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
CID 135602904
(5S)-2-butanoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-piperidin-1-ylcyclohex-2-en-1-one
CID 1381350
(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
[5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] butanoate
CID 14490507
5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one
CID 135783412
2-(C-butyl-N-ethoxycarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 137121331
2-[(2Z)-2-ethoxyiminopropyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 88717496

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2R)-2-ethylsulfanylpropyl]-2-(1-hydroxybutylidene)-3-iminocyclohexan-1-one?
The IUPAC name of (5R)-5-[(2R)-2-ethylsulfanylpropyl]-2-(1-hydroxybutylidene)-3-iminocyclohexan-1-one (CID 136757931) is (5R)-5-[(2R)-2-ethylsulfanylpropyl]-2-(1-hydroxybutylidene)-3-iminocyclohexan-1-one.
What is the SMILES notation for (5R)-5-[(2R)-2-ethylsulfanylpropyl]-2-(1-hydroxybutylidene)-3-iminocyclohexan-1-one?
The canonical SMILES for (5R)-5-[(2R)-2-ethylsulfanylpropyl]-2-(1-hydroxybutylidene)-3-iminocyclohexan-1-one is [H]/N=C1\C[C@@H](C[C@@H](C)SCC)CC(=O)C1=C(O)CCC.
What is the InChIKey of (5R)-5-[(2R)-2-ethylsulfanylpropyl]-2-(1-hydroxybutylidene)-3-iminocyclohexan-1-one?
The InChIKey is ZRJCWIIQSOOKEW-GYGCWWRNSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-4-6-13(17)15-12(16)8-11(9-14(15)18)7-10(3)19-5-2/h10-11,16-17H,4-9H2,1-3H3/b15-13?,16-12+/t10-,11-/m1/s1.
What are the key properties of (5R)-5-[(2R)-2-ethylsulfanylpropyl]-2-(1-hydroxybutylidene)-3-iminocyclohexan-1-one?
(5R)-5-[(2R)-2-ethylsulfanylpropyl]-2-(1-hydroxybutylidene)-3-iminocyclohexan-1-one has a molecular weight of 283.44 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2R)-2-ethylsulfanylpropyl]-2-(1-hydroxybutylidene)-3-iminocyclohexan-1-one is sourced from PubChem (CID 136757931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).