5-benzylidenethiophen-2-one

C11H8OS — CID 67293641

IUPAC5-benzylidenethiophen-2-one
SMILESO=C1C=CC(=Cc2ccccc2)S1
InChIInChI=1S/C11H8OS/c12-11-7-6-10(13-11)8-9-4-2-1-3-5-9/h1-8H
InChIKeyTVYOQGDAQVDCQZ-UHFFFAOYSA-N
MW188.25 g/mol
LogP2.86
Rot. Bonds1

About 5-benzylidenethiophen-2-one

5-benzylidenethiophen-2-one (PubChem CID 67293641) has the molecular formula C11H8OS and a molecular weight of 188.25 g/mol. Its IUPAC name is 5-benzylidenethiophen-2-one.

Molecular Properties

Compound Name5-benzylidenethiophen-2-one
PubChem CID67293641
Molecular FormulaC11H8OS
Molecular Weight188.25 g/mol
Exact Mass188.03
IUPAC Name5-benzylidenethiophen-2-one
SMILESO=C1C=CC(=Cc2ccccc2)S1
InChIInChI=1S/C11H8OS/c12-11-7-6-10(13-11)8-9-4-2-1-3-5-9/h1-8H
InChIKeyTVYOQGDAQVDCQZ-UHFFFAOYSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzylidenethiophen-2-one?
The IUPAC name of 5-benzylidenethiophen-2-one (CID 67293641) is 5-benzylidenethiophen-2-one.
What is the SMILES notation for 5-benzylidenethiophen-2-one?
The canonical SMILES for 5-benzylidenethiophen-2-one is O=C1C=CC(=Cc2ccccc2)S1.
What is the InChIKey of 5-benzylidenethiophen-2-one?
The InChIKey is TVYOQGDAQVDCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8OS/c12-11-7-6-10(13-11)8-9-4-2-1-3-5-9/h1-8H.
What are the key properties of 5-benzylidenethiophen-2-one?
5-benzylidenethiophen-2-one has a molecular weight of 188.25 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylidenethiophen-2-one is sourced from PubChem (CID 67293641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).