(5R)-5-[(2R)-2-ethylsulfanylpropyl]-3-methoxy-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one

C19H31NO3S — CID 40535006

IUPAC(5R)-5-[(2R)-2-ethylsulfanylpropyl]-3-methoxy-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one
SMILESC=CCO/N=C(/CCC)C1=C(OC)C[C@@H](C[C@@H](C)SCC)CC1=O
InChIInChI=1S/C19H31NO3S/c1-6-9-16(20-23-10-7-2)19-17(21)12-15(13-18(19)22-5)11-14(4)24-8-3/h7,14-15H,2,6,8-13H2,1,3-5H3/b20-16-/t14-,15+/m1/s1
InChIKeyUQZVHDPICKDZDC-JXGZPRAZSA-N
MW353.53 g/mol
LogP4.76
Rot. Bonds11

About (5R)-5-[(2R)-2-ethylsulfanylpropyl]-3-methoxy-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one

(5R)-5-[(2R)-2-ethylsulfanylpropyl]-3-methoxy-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one (PubChem CID 40535006) has the molecular formula C19H31NO3S and a molecular weight of 353.53 g/mol. Its IUPAC name is (5R)-5-[(2R)-2-ethylsulfanylpropyl]-3-methoxy-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-5-[(2R)-2-ethylsulfanylpropyl]-3-methoxy-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one
PubChem CID40535006
Molecular FormulaC19H31NO3S
Molecular Weight353.53 g/mol
Exact Mass353.20
IUPAC Name(5R)-5-[(2R)-2-ethylsulfanylpropyl]-3-methoxy-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one
SMILESC=CCO/N=C(/CCC)C1=C(OC)C[C@@H](C[C@@H](C)SCC)CC1=O
InChIInChI=1S/C19H31NO3S/c1-6-9-16(20-23-10-7-2)19-17(21)12-15(13-18(19)22-5)11-14(4)24-8-3/h7,14-15H,2,6,8-13H2,1,3-5H3/b20-16-/t14-,15+/m1/s1
InChIKeyUQZVHDPICKDZDC-JXGZPRAZSA-N
XLogP4.76
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Sethoxydim
CID 135491830
Clethodim
CID 136469009
2-[1-[[[(2E)-3-chloro-2-propen-1-yl]oxy]imino]propyl]-5-[2-(ethylthio)propyl]-3-hydroxy-2-cyclohexen-1-one
CID 135491728
2-((E)-N-((E)-3-chloroprop-2-enoxy)-C-ethylcarbonimidoyl)-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 136068105
2-(1-(((3-Chloroallyl)oxy)imino)propyl)-5-(2-(ethylsulfinyl)propyl)-3-hydroxycyclohex-2-enone
CID 137196058
2-(1-Ethoxyaminobutylidene)-5-(2-ethylthiopropyl)-cyclohexane-1,3-dione
CID 135503327
Clethodim, (Z)-
CID 135616187
2-{(E)-1-[(E)-3-Chloroallyloxyimino]propyl}-5-[2-(ethylthio)propyl]-3-hydroxy-2-cyclohexen-1-one
CID 136191021
2-Cyclohexen-1-one, 2-(1-(((3-chloro-2-propenyl)oxy)imino)butyl)-5-(2-(ethylthio)propyl)-3-hydroxy-
CID 135754231
2-[1-(Ethoxyamino)butylidene]-5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione
CID 135846942
2-[1-[[(3-Chloro-2-propen-1-yl)oxy]imino]butyl]-5-[2-(ethylthio)propyl]-3-hydroxy-2-cyclohexen-1-one
CID 136087689
2-[N-[(E)-3-chloroprop-2-enoxy]-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 136469006

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2R)-2-ethylsulfanylpropyl]-3-methoxy-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one?
The IUPAC name of (5R)-5-[(2R)-2-ethylsulfanylpropyl]-3-methoxy-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one (CID 40535006) is (5R)-5-[(2R)-2-ethylsulfanylpropyl]-3-methoxy-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one.
What is the SMILES notation for (5R)-5-[(2R)-2-ethylsulfanylpropyl]-3-methoxy-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one?
The canonical SMILES for (5R)-5-[(2R)-2-ethylsulfanylpropyl]-3-methoxy-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one is C=CCO/N=C(/CCC)C1=C(OC)C[C@@H](C[C@@H](C)SCC)CC1=O.
What is the InChIKey of (5R)-5-[(2R)-2-ethylsulfanylpropyl]-3-methoxy-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one?
The InChIKey is UQZVHDPICKDZDC-JXGZPRAZSA-N. The full InChI is InChI=1S/C19H31NO3S/c1-6-9-16(20-23-10-7-2)19-17(21)12-15(13-18(19)22-5)11-14(4)24-8-3/h7,14-15H,2,6,8-13H2,1,3-5H3/b20-16-/t14-,15+/m1/s1.
What are the key properties of (5R)-5-[(2R)-2-ethylsulfanylpropyl]-3-methoxy-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one?
(5R)-5-[(2R)-2-ethylsulfanylpropyl]-3-methoxy-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one has a molecular weight of 353.53 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2R)-2-ethylsulfanylpropyl]-3-methoxy-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one is sourced from PubChem (CID 40535006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).