(E)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one

C14H12OS — CID 642339

IUPAC(E)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cccs2)cc1
InChIInChI=1S/C14H12OS/c1-11-4-6-12(7-5-11)14(15)9-8-13-3-2-10-16-13/h2-10H,1H3/b9-8+
InChIKeyOUDDTWPBSXBJOY-CMDGGOBGSA-N
MW228.32 g/mol
LogP3.95
Rot. Bonds3

About (E)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one

(E)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 642339) has the molecular formula C14H12OS and a molecular weight of 228.32 g/mol. Its IUPAC name is (E)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one
PubChem CID642339
Molecular FormulaC14H12OS
Molecular Weight228.32 g/mol
Exact Mass228.06
IUPAC Name(E)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cccs2)cc1
InChIInChI=1S/C14H12OS/c1-11-4-6-12(7-5-11)14(15)9-8-13-3-2-10-16-13/h2-10H,1H3/b9-8+
InChIKeyOUDDTWPBSXBJOY-CMDGGOBGSA-N
XLogP3.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one (CID 642339) is (E)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2cccs2)cc1.
What is the InChIKey of (E)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is OUDDTWPBSXBJOY-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H12OS/c1-11-4-6-12(7-5-11)14(15)9-8-13-3-2-10-16-13/h2-10H,1H3/b9-8+.
What are the key properties of (E)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 228.32 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 642339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).