(3E)-3-benzylidene-5-propylthiophen-2-one

C14H14OS — CID 6450594

IUPAC(3E)-3-benzylidene-5-propylthiophen-2-one
SMILESCCCC1=C/C(=C\c2ccccc2)C(=O)S1
InChIInChI=1S/C14H14OS/c1-2-6-13-10-12(14(15)16-13)9-11-7-4-3-5-8-11/h3-5,7-10H,2,6H2,1H3/b12-9+
InChIKeyZSSJUMWMZYLBLP-FMIVXFBMSA-N
MW230.33 g/mol
LogP4.03
Rot. Bonds3

About (3E)-3-benzylidene-5-propylthiophen-2-one

(3E)-3-benzylidene-5-propylthiophen-2-one (PubChem CID 6450594) has the molecular formula C14H14OS and a molecular weight of 230.33 g/mol. Its IUPAC name is (3E)-3-benzylidene-5-propylthiophen-2-one.

Molecular Properties

Compound Name(3E)-3-benzylidene-5-propylthiophen-2-one
PubChem CID6450594
Molecular FormulaC14H14OS
Molecular Weight230.33 g/mol
Exact Mass230.08
IUPAC Name(3E)-3-benzylidene-5-propylthiophen-2-one
SMILESCCCC1=C/C(=C\c2ccccc2)C(=O)S1
InChIInChI=1S/C14H14OS/c1-2-6-13-10-12(14(15)16-13)9-11-7-4-3-5-8-11/h3-5,7-10H,2,6H2,1H3/b12-9+
InChIKeyZSSJUMWMZYLBLP-FMIVXFBMSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-5-propylthiophen-2-one?
The IUPAC name of (3E)-3-benzylidene-5-propylthiophen-2-one (CID 6450594) is (3E)-3-benzylidene-5-propylthiophen-2-one.
What is the SMILES notation for (3E)-3-benzylidene-5-propylthiophen-2-one?
The canonical SMILES for (3E)-3-benzylidene-5-propylthiophen-2-one is CCCC1=C/C(=C\c2ccccc2)C(=O)S1.
What is the InChIKey of (3E)-3-benzylidene-5-propylthiophen-2-one?
The InChIKey is ZSSJUMWMZYLBLP-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H14OS/c1-2-6-13-10-12(14(15)16-13)9-11-7-4-3-5-8-11/h3-5,7-10H,2,6H2,1H3/b12-9+.
What are the key properties of (3E)-3-benzylidene-5-propylthiophen-2-one?
(3E)-3-benzylidene-5-propylthiophen-2-one has a molecular weight of 230.33 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-5-propylthiophen-2-one is sourced from PubChem (CID 6450594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).