(E)-1-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one

C18H18O2S — CID 5378514

IUPAC(E)-1-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)/C=C/c2ccc(SC)cc2)cc1
InChIInChI=1S/C18H18O2S/c1-3-20-16-9-7-15(8-10-16)18(19)13-6-14-4-11-17(21-2)12-5-14/h4-13H,3H2,1-2H3/b13-6+
InChIKeyPLTLFTDETXAMPC-AWNIVKPZSA-N
MW298.41 g/mol
LogP4.70
Rot. Bonds6

About (E)-1-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one

(E)-1-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 5378514) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is (E)-1-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID5378514
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name(E)-1-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)/C=C/c2ccc(SC)cc2)cc1
InChIInChI=1S/C18H18O2S/c1-3-20-16-9-7-15(8-10-16)18(19)13-6-14-4-11-17(21-2)12-5-14/h4-13H,3H2,1-2H3/b13-6+
InChIKeyPLTLFTDETXAMPC-AWNIVKPZSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.70
H-Bond Donors ≤ 50
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-ethoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 5378514) is (E)-1-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is CCOc1ccc(C(=O)/C=C/c2ccc(SC)cc2)cc1.
What is the InChIKey of (E)-1-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is PLTLFTDETXAMPC-AWNIVKPZSA-N. The full InChI is InChI=1S/C18H18O2S/c1-3-20-16-9-7-15(8-10-16)18(19)13-6-14-4-11-17(21-2)12-5-14/h4-13H,3H2,1-2H3/b13-6+.
What are the key properties of (E)-1-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-1-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 298.41 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 5378514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).