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

C17H16O2S — CID 5378221

IUPAC(E)-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(SC)cc2)cc1
InChIInChI=1S/C17H16O2S/c1-19-15-8-6-14(7-9-15)17(18)12-5-13-3-10-16(20-2)11-4-13/h3-12H,1-2H3/b12-5+
InChIKeyZGIOCWWESCNBFZ-LFYBBSHMSA-N
MW284.38 g/mol
LogP4.31
Rot. Bonds5

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

(E)-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 5378221) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID5378221
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC Name(E)-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(SC)cc2)cc1
InChIInChI=1S/C17H16O2S/c1-19-15-8-6-14(7-9-15)17(18)12-5-13-3-10-16(20-2)11-4-13/h3-12H,1-2H3/b12-5+
InChIKeyZGIOCWWESCNBFZ-LFYBBSHMSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.31
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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Related Compounds

4'-Methoxyacetophenone
CID 7476
4'-Methoxychalcone
CID 641818
1-(4-Methoxy-phenyl)-2-phenyl-ethane-1,2-dione
CID 31494
4,4'-Dimethoxybenzil
CID 71043
4-Methoxychalcone
CID 641819
4-Methoxybenzophenone
CID 69146
4,4'-Dimethoxychalcone
CID 5377817
1,3-Bis(4-methoxyphenyl)-1,3-propanedione
CID 87596
4-Acetylphenyl ether
CID 17471
4'-Methoxy-2-(phenylsulfonyl)acetophenone
CID 4271571
4'-Methoxy-4-methylchalcone
CID 5709372
p-Benzyloxypropiophenone
CID 78246

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 5378221) is (E)-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(SC)cc2)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is ZGIOCWWESCNBFZ-LFYBBSHMSA-N. The full InChI is InChI=1S/C17H16O2S/c1-19-15-8-6-14(7-9-15)17(18)12-5-13-3-10-16(20-2)11-4-13/h3-12H,1-2H3/b12-5+.
What are the key properties of (E)-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 284.38 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 5378221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).