2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(1-methylsulfanylcyclopropyl)cyclohex-2-en-1-one

C16H22ClNO3S — CID 135570588

IUPAC2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(1-methylsulfanylcyclopropyl)cyclohex-2-en-1-one
SMILESCC/C(=N\OC/C=C/Cl)C1=C(O)CC(C2(SC)CC2)CC1=O
InChIInChI=1S/C16H22ClNO3S/c1-3-12(18-21-8-4-7-17)15-13(19)9-11(10-14(15)20)16(22-2)5-6-16/h4,7,11,19H,3,5-6,8-10H2,1-2H3/b7-4+,18-12+
InChIKeyIKMVTOQVNCOROX-ZTKKEOLVSA-N
MW343.88 g/mol
LogP4.21
Rot. Bonds7

About 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(1-methylsulfanylcyclopropyl)cyclohex-2-en-1-one

2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(1-methylsulfanylcyclopropyl)cyclohex-2-en-1-one (PubChem CID 135570588) has the molecular formula C16H22ClNO3S and a molecular weight of 343.88 g/mol. Its IUPAC name is 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(1-methylsulfanylcyclopropyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(1-methylsulfanylcyclopropyl)cyclohex-2-en-1-one
PubChem CID135570588
Molecular FormulaC16H22ClNO3S
Molecular Weight343.88 g/mol
Exact Mass343.10
IUPAC Name2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(1-methylsulfanylcyclopropyl)cyclohex-2-en-1-one
SMILESCC/C(=N\OC/C=C/Cl)C1=C(O)CC(C2(SC)CC2)CC1=O
InChIInChI=1S/C16H22ClNO3S/c1-3-12(18-21-8-4-7-17)15-13(19)9-11(10-14(15)20)16(22-2)5-6-16/h4,7,11,19H,3,5-6,8-10H2,1-2H3/b7-4+,18-12+
InChIKeyIKMVTOQVNCOROX-ZTKKEOLVSA-N
XLogP4.21
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 54.21
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 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(1-methylsulfanylcyclopropyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(1-methylsulfanylcyclopropyl)cyclohex-2-en-1-one (CID 135570588) is 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(1-methylsulfanylcyclopropyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(1-methylsulfanylcyclopropyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(1-methylsulfanylcyclopropyl)cyclohex-2-en-1-one is CC/C(=N\OC/C=C/Cl)C1=C(O)CC(C2(SC)CC2)CC1=O.
What is the InChIKey of 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(1-methylsulfanylcyclopropyl)cyclohex-2-en-1-one?
The InChIKey is IKMVTOQVNCOROX-ZTKKEOLVSA-N. The full InChI is InChI=1S/C16H22ClNO3S/c1-3-12(18-21-8-4-7-17)15-13(19)9-11(10-14(15)20)16(22-2)5-6-16/h4,7,11,19H,3,5-6,8-10H2,1-2H3/b7-4+,18-12+.
What are the key properties of 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(1-methylsulfanylcyclopropyl)cyclohex-2-en-1-one?
2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(1-methylsulfanylcyclopropyl)cyclohex-2-en-1-one has a molecular weight of 343.88 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(1-methylsulfanylcyclopropyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135570588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).