(5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2S)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one

C17H26ClNO3S — CID 136783603

IUPAC(5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2S)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCS[C@@H](C)C[C@H]1CC(=O)C(/C(CC)=N\OC/C=C/Cl)=C(O)C1
InChIInChI=1S/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14-/t12-,13+/m0/s1
InChIKeySILSDTWXNBZOGF-UNALHPMNSA-N
MW359.92 g/mol
LogP4.84
Rot. Bonds9

About (5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2S)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one

(5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2S)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 136783603) has the molecular formula C17H26ClNO3S and a molecular weight of 359.92 g/mol. Its IUPAC name is (5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2S)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2S)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID136783603
Molecular FormulaC17H26ClNO3S
Molecular Weight359.92 g/mol
Exact Mass359.13
IUPAC Name(5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2S)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCS[C@@H](C)C[C@H]1CC(=O)C(/C(CC)=N\OC/C=C/Cl)=C(O)C1
InChIInChI=1S/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14-/t12-,13+/m0/s1
InChIKeySILSDTWXNBZOGF-UNALHPMNSA-N
XLogP4.84
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.92
LogP ≤ 54.84
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2S)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of (5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2S)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one (CID 136783603) is (5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2S)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for (5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2S)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for (5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2S)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one is CCS[C@@H](C)C[C@H]1CC(=O)C(/C(CC)=N\OC/C=C/Cl)=C(O)C1.
What is the InChIKey of (5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2S)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is SILSDTWXNBZOGF-UNALHPMNSA-N. The full InChI is InChI=1S/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14-/t12-,13+/m0/s1.
What are the key properties of (5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2S)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one?
(5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2S)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 359.92 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2S)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 136783603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).