(E)-1-(4-hydroxy-3,5-dimethylphenyl)-3-thiophen-2-ylprop-2-en-1-one

C15H14O2S — CID 14771933

IUPAC(E)-1-(4-hydroxy-3,5-dimethylphenyl)-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2cccs2)cc(C)c1O
InChIInChI=1S/C15H14O2S/c1-10-8-12(9-11(2)15(10)17)14(16)6-5-13-4-3-7-18-13/h3-9,17H,1-2H3/b6-5+
InChIKeyNMOBALQQEAVQAC-AATRIKPKSA-N
MW258.34 g/mol
LogP3.97
Rot. Bonds3

About (E)-1-(4-hydroxy-3,5-dimethylphenyl)-3-thiophen-2-ylprop-2-en-1-one

(E)-1-(4-hydroxy-3,5-dimethylphenyl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 14771933) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is (E)-1-(4-hydroxy-3,5-dimethylphenyl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-hydroxy-3,5-dimethylphenyl)-3-thiophen-2-ylprop-2-en-1-one
PubChem CID14771933
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name(E)-1-(4-hydroxy-3,5-dimethylphenyl)-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2cccs2)cc(C)c1O
InChIInChI=1S/C15H14O2S/c1-10-8-12(9-11(2)15(10)17)14(16)6-5-13-4-3-7-18-13/h3-9,17H,1-2H3/b6-5+
InChIKeyNMOBALQQEAVQAC-AATRIKPKSA-N
XLogP3.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hydroxy-3,5-dimethylphenyl)-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-hydroxy-3,5-dimethylphenyl)-3-thiophen-2-ylprop-2-en-1-one (CID 14771933) is (E)-1-(4-hydroxy-3,5-dimethylphenyl)-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-hydroxy-3,5-dimethylphenyl)-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-hydroxy-3,5-dimethylphenyl)-3-thiophen-2-ylprop-2-en-1-one is Cc1cc(C(=O)/C=C/c2cccs2)cc(C)c1O.
What is the InChIKey of (E)-1-(4-hydroxy-3,5-dimethylphenyl)-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is NMOBALQQEAVQAC-AATRIKPKSA-N. The full InChI is InChI=1S/C15H14O2S/c1-10-8-12(9-11(2)15(10)17)14(16)6-5-13-4-3-7-18-13/h3-9,17H,1-2H3/b6-5+.
What are the key properties of (E)-1-(4-hydroxy-3,5-dimethylphenyl)-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-(4-hydroxy-3,5-dimethylphenyl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 258.34 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-hydroxy-3,5-dimethylphenyl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 14771933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).