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

C16H14O3S — CID 19824587

IUPAC(E)-3-(3,4-dihydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H14O3S/c1-20-13-6-4-12(5-7-13)14(17)8-2-11-3-9-15(18)16(19)10-11/h2-10,18-19H,1H3/b8-2+
InChIKeyAPJKNHDUMFSYLM-KRXBUXKQSA-N
MW286.35 g/mol
LogP3.72
Rot. Bonds4

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

(E)-3-(3,4-dihydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 19824587) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID19824587
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H14O3S/c1-20-13-6-4-12(5-7-13)14(17)8-2-11-3-9-15(18)16(19)10-11/h2-10,18-19H,1H3/b8-2+
InChIKeyAPJKNHDUMFSYLM-KRXBUXKQSA-N
XLogP3.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 19824587) is (E)-3-(3,4-dihydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is APJKNHDUMFSYLM-KRXBUXKQSA-N. The full InChI is InChI=1S/C16H14O3S/c1-20-13-6-4-12(5-7-13)14(17)8-2-11-3-9-15(18)16(19)10-11/h2-10,18-19H,1H3/b8-2+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-3-(3,4-dihydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 286.35 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19824587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).