2-[(3-methoxyphenyl)methylidene]-5-thiophen-2-ylcyclohexan-1-one

C18H18O2S — CID 68643135

IUPAC2-[(3-methoxyphenyl)methylidene]-5-thiophen-2-ylcyclohexan-1-one
SMILESCOc1cccc(C=C2CCC(c3cccs3)CC2=O)c1
InChIInChI=1S/C18H18O2S/c1-20-16-5-2-4-13(11-16)10-14-7-8-15(12-17(14)19)18-6-3-9-21-18/h2-6,9-11,15H,7-8,12H2,1H3
InChIKeyMHUMVNBQZHPCPX-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.68
Rot. Bonds3

About 2-[(3-methoxyphenyl)methylidene]-5-thiophen-2-ylcyclohexan-1-one

2-[(3-methoxyphenyl)methylidene]-5-thiophen-2-ylcyclohexan-1-one (PubChem CID 68643135) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylidene]-5-thiophen-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylidene]-5-thiophen-2-ylcyclohexan-1-one
PubChem CID68643135
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name2-[(3-methoxyphenyl)methylidene]-5-thiophen-2-ylcyclohexan-1-one
SMILESCOc1cccc(C=C2CCC(c3cccs3)CC2=O)c1
InChIInChI=1S/C18H18O2S/c1-20-16-5-2-4-13(11-16)10-14-7-8-15(12-17(14)19)18-6-3-9-21-18/h2-6,9-11,15H,7-8,12H2,1H3
InChIKeyMHUMVNBQZHPCPX-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylidene]-5-thiophen-2-ylcyclohexan-1-one?
The IUPAC name of 2-[(3-methoxyphenyl)methylidene]-5-thiophen-2-ylcyclohexan-1-one (CID 68643135) is 2-[(3-methoxyphenyl)methylidene]-5-thiophen-2-ylcyclohexan-1-one.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylidene]-5-thiophen-2-ylcyclohexan-1-one?
The canonical SMILES for 2-[(3-methoxyphenyl)methylidene]-5-thiophen-2-ylcyclohexan-1-one is COc1cccc(C=C2CCC(c3cccs3)CC2=O)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylidene]-5-thiophen-2-ylcyclohexan-1-one?
The InChIKey is MHUMVNBQZHPCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-20-16-5-2-4-13(11-16)10-14-7-8-15(12-17(14)19)18-6-3-9-21-18/h2-6,9-11,15H,7-8,12H2,1H3.
What are the key properties of 2-[(3-methoxyphenyl)methylidene]-5-thiophen-2-ylcyclohexan-1-one?
2-[(3-methoxyphenyl)methylidene]-5-thiophen-2-ylcyclohexan-1-one has a molecular weight of 298.41 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylidene]-5-thiophen-2-ylcyclohexan-1-one is sourced from PubChem (CID 68643135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).