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

C17H16O2S — CID 5346051

IUPAC(E)-1-(3-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C/c2ccc(SC)cc2)c1
InChIInChI=1S/C17H16O2S/c1-19-15-5-3-4-14(12-15)17(18)11-8-13-6-9-16(20-2)10-7-13/h3-12H,1-2H3/b11-8+
InChIKeyHSCMNNOGPNMPCD-DHZHZOJOSA-N
MW284.38 g/mol
LogP4.31
Rot. Bonds5

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

(E)-1-(3-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 5346051) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is (E)-1-(3-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID5346051
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC Name(E)-1-(3-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C/c2ccc(SC)cc2)c1
InChIInChI=1S/C17H16O2S/c1-19-15-5-3-4-14(12-15)17(18)11-8-13-6-9-16(20-2)10-7-13/h3-12H,1-2H3/b11-8+
InChIKeyHSCMNNOGPNMPCD-DHZHZOJOSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 5346051) is (E)-1-(3-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is COc1cccc(C(=O)/C=C/c2ccc(SC)cc2)c1.
What is the InChIKey of (E)-1-(3-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is HSCMNNOGPNMPCD-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H16O2S/c1-19-15-5-3-4-14(12-15)17(18)11-8-13-6-9-16(20-2)10-7-13/h3-12H,1-2H3/b11-8+.
What are the key properties of (E)-1-(3-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-1-(3-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-(3-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 5346051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).