(5S)-2-butanoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-piperidin-1-ylcyclohex-2-en-1-one

C20H33NO2S — CID 1381350

IUPAC(5S)-2-butanoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-piperidin-1-ylcyclohex-2-en-1-one
SMILESCCCC(=O)C1=C(N2CCCCC2)C[C@H](C[C@@H](C)SCC)CC1=O
InChIInChI=1S/C20H33NO2S/c1-4-9-18(22)20-17(21-10-7-6-8-11-21)13-16(14-19(20)23)12-15(3)24-5-2/h15-16H,4-14H2,1-3H3/t15-,16+/m1/s1
InChIKeyQHILPRCSCDGDBR-CVEARBPZSA-N
MW351.56 g/mol
LogP4.61
Rot. Bonds8

About (5S)-2-butanoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-piperidin-1-ylcyclohex-2-en-1-one

(5S)-2-butanoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-piperidin-1-ylcyclohex-2-en-1-one (PubChem CID 1381350) has the molecular formula C20H33NO2S and a molecular weight of 351.56 g/mol. Its IUPAC name is (5S)-2-butanoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-piperidin-1-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-2-butanoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-piperidin-1-ylcyclohex-2-en-1-one
PubChem CID1381350
Molecular FormulaC20H33NO2S
Molecular Weight351.56 g/mol
Exact Mass351.22
IUPAC Name(5S)-2-butanoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-piperidin-1-ylcyclohex-2-en-1-one
SMILESCCCC(=O)C1=C(N2CCCCC2)C[C@H](C[C@@H](C)SCC)CC1=O
InChIInChI=1S/C20H33NO2S/c1-4-9-18(22)20-17(21-10-7-6-8-11-21)13-16(14-19(20)23)12-15(3)24-5-2/h15-16H,4-14H2,1-3H3/t15-,16+/m1/s1
InChIKeyQHILPRCSCDGDBR-CVEARBPZSA-N
XLogP4.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.56
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-phenyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
CID 135602904
5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-prop-2-enyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
CID 136836638
(5R)-5-[(2R)-2-ethylsulfanylpropyl]-2-(1-hydroxybutylidene)-3-iminocyclohexan-1-one
CID 136757931
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
(5R)-5-[(2R)-2-ethylsulfanylpropyl]-3-methoxy-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one
CID 40535006
5-(2-ethylsulfanylpropyl)-3-(hydroxymethyl)-2-methylcyclohex-2-en-1-one
CID 145199392
[5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] butanoate
CID 14490507
5-(2-ethylsulfanylpropyl)-2-[6-(hydroxyamino)hexan-3-ylidene]cyclohexane-1,3-dione
CID 88726489
2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 137143316
dec-1-ene;2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 174476049
5-(2-ethylsulfanylpropyl)-3-hexylimino-2-(1-hydroxybutylidene)cyclohexan-1-one
CID 135401801

Frequently Asked Questions

What is the IUPAC name of (5S)-2-butanoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-piperidin-1-ylcyclohex-2-en-1-one?
The IUPAC name of (5S)-2-butanoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-piperidin-1-ylcyclohex-2-en-1-one (CID 1381350) is (5S)-2-butanoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-piperidin-1-ylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-2-butanoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-piperidin-1-ylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-2-butanoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-piperidin-1-ylcyclohex-2-en-1-one is CCCC(=O)C1=C(N2CCCCC2)C[C@H](C[C@@H](C)SCC)CC1=O.
What is the InChIKey of (5S)-2-butanoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-piperidin-1-ylcyclohex-2-en-1-one?
The InChIKey is QHILPRCSCDGDBR-CVEARBPZSA-N. The full InChI is InChI=1S/C20H33NO2S/c1-4-9-18(22)20-17(21-10-7-6-8-11-21)13-16(14-19(20)23)12-15(3)24-5-2/h15-16H,4-14H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of (5S)-2-butanoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-piperidin-1-ylcyclohex-2-en-1-one?
(5S)-2-butanoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-piperidin-1-ylcyclohex-2-en-1-one has a molecular weight of 351.56 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-butanoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-piperidin-1-ylcyclohex-2-en-1-one is sourced from PubChem (CID 1381350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).