1-(5-benzylthiophen-2-yl)pentane-1,3,4-trione

C16H14O3S — CID 59961636

IUPAC1-(5-benzylthiophen-2-yl)pentane-1,3,4-trione
SMILESCC(=O)C(=O)CC(=O)c1ccc(Cc2ccccc2)s1
InChIInChI=1S/C16H14O3S/c1-11(17)14(18)10-15(19)16-8-7-13(20-16)9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3
InChIKeyAURQFHOOTGQABL-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.07
Rot. Bonds6

About 1-(5-benzylthiophen-2-yl)pentane-1,3,4-trione

1-(5-benzylthiophen-2-yl)pentane-1,3,4-trione (PubChem CID 59961636) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-(5-benzylthiophen-2-yl)pentane-1,3,4-trione.

Molecular Properties

Compound Name1-(5-benzylthiophen-2-yl)pentane-1,3,4-trione
PubChem CID59961636
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name1-(5-benzylthiophen-2-yl)pentane-1,3,4-trione
SMILESCC(=O)C(=O)CC(=O)c1ccc(Cc2ccccc2)s1
InChIInChI=1S/C16H14O3S/c1-11(17)14(18)10-15(19)16-8-7-13(20-16)9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3
InChIKeyAURQFHOOTGQABL-UHFFFAOYSA-N
XLogP3.07
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-benzylthiophen-2-yl)pentane-1,3,4-trione?
The IUPAC name of 1-(5-benzylthiophen-2-yl)pentane-1,3,4-trione (CID 59961636) is 1-(5-benzylthiophen-2-yl)pentane-1,3,4-trione.
What is the SMILES notation for 1-(5-benzylthiophen-2-yl)pentane-1,3,4-trione?
The canonical SMILES for 1-(5-benzylthiophen-2-yl)pentane-1,3,4-trione is CC(=O)C(=O)CC(=O)c1ccc(Cc2ccccc2)s1.
What is the InChIKey of 1-(5-benzylthiophen-2-yl)pentane-1,3,4-trione?
The InChIKey is AURQFHOOTGQABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c1-11(17)14(18)10-15(19)16-8-7-13(20-16)9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3.
What are the key properties of 1-(5-benzylthiophen-2-yl)pentane-1,3,4-trione?
1-(5-benzylthiophen-2-yl)pentane-1,3,4-trione has a molecular weight of 286.35 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzylthiophen-2-yl)pentane-1,3,4-trione is sourced from PubChem (CID 59961636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).