6-acetyl-5-phenyl-3-thiophen-2-ylcyclohex-2-en-1-one

C18H16O2S — CID 2842209

IUPAC6-acetyl-5-phenyl-3-thiophen-2-ylcyclohex-2-en-1-one
SMILESCC(=O)C1C(=O)C=C(c2cccs2)CC1c1ccccc1
InChIInChI=1S/C18H16O2S/c1-12(19)18-15(13-6-3-2-4-7-13)10-14(11-16(18)20)17-8-5-9-21-17/h2-9,11,15,18H,10H2,1H3
InChIKeyLOLCMVVLVVXJSJ-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.09
Rot. Bonds3

About 6-acetyl-5-phenyl-3-thiophen-2-ylcyclohex-2-en-1-one

6-acetyl-5-phenyl-3-thiophen-2-ylcyclohex-2-en-1-one (PubChem CID 2842209) has the molecular formula C18H16O2S and a molecular weight of 296.39 g/mol. Its IUPAC name is 6-acetyl-5-phenyl-3-thiophen-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-acetyl-5-phenyl-3-thiophen-2-ylcyclohex-2-en-1-one
PubChem CID2842209
Molecular FormulaC18H16O2S
Molecular Weight296.39 g/mol
Exact Mass296.09
IUPAC Name6-acetyl-5-phenyl-3-thiophen-2-ylcyclohex-2-en-1-one
SMILESCC(=O)C1C(=O)C=C(c2cccs2)CC1c1ccccc1
InChIInChI=1S/C18H16O2S/c1-12(19)18-15(13-6-3-2-4-7-13)10-14(11-16(18)20)17-8-5-9-21-17/h2-9,11,15,18H,10H2,1H3
InChIKeyLOLCMVVLVVXJSJ-UHFFFAOYSA-N
XLogP4.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-5-phenyl-3-thiophen-2-ylcyclohex-2-en-1-one?
The IUPAC name of 6-acetyl-5-phenyl-3-thiophen-2-ylcyclohex-2-en-1-one (CID 2842209) is 6-acetyl-5-phenyl-3-thiophen-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 6-acetyl-5-phenyl-3-thiophen-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 6-acetyl-5-phenyl-3-thiophen-2-ylcyclohex-2-en-1-one is CC(=O)C1C(=O)C=C(c2cccs2)CC1c1ccccc1.
What is the InChIKey of 6-acetyl-5-phenyl-3-thiophen-2-ylcyclohex-2-en-1-one?
The InChIKey is LOLCMVVLVVXJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2S/c1-12(19)18-15(13-6-3-2-4-7-13)10-14(11-16(18)20)17-8-5-9-21-17/h2-9,11,15,18H,10H2,1H3.
What are the key properties of 6-acetyl-5-phenyl-3-thiophen-2-ylcyclohex-2-en-1-one?
6-acetyl-5-phenyl-3-thiophen-2-ylcyclohex-2-en-1-one has a molecular weight of 296.39 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-5-phenyl-3-thiophen-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 2842209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).