(E)-1-(5-fluoro-2-hydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one

C16H13FO2S — CID 18324958

IUPAC(E)-1-(5-fluoro-2-hydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)c2cc(F)ccc2O)cc1
InChIInChI=1S/C16H13FO2S/c1-20-13-6-2-11(3-7-13)4-8-15(18)14-10-12(17)5-9-16(14)19/h2-10,19H,1H3/b8-4+
InChIKeyJQCXJOBVYMPCBG-XBXARRHUSA-N
MW288.34 g/mol
LogP4.15
Rot. Bonds4

About (E)-1-(5-fluoro-2-hydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one

(E)-1-(5-fluoro-2-hydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 18324958) has the molecular formula C16H13FO2S and a molecular weight of 288.34 g/mol. Its IUPAC name is (E)-1-(5-fluoro-2-hydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-fluoro-2-hydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID18324958
Molecular FormulaC16H13FO2S
Molecular Weight288.34 g/mol
Exact Mass288.06
IUPAC Name(E)-1-(5-fluoro-2-hydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)c2cc(F)ccc2O)cc1
InChIInChI=1S/C16H13FO2S/c1-20-13-6-2-11(3-7-13)4-8-15(18)14-10-12(17)5-9-16(14)19/h2-10,19H,1H3/b8-4+
InChIKeyJQCXJOBVYMPCBG-XBXARRHUSA-N
XLogP4.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 54.15
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-(5-fluoro-2-hydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-fluoro-2-hydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 18324958) is (E)-1-(5-fluoro-2-hydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-fluoro-2-hydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-fluoro-2-hydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(/C=C/C(=O)c2cc(F)ccc2O)cc1.
What is the InChIKey of (E)-1-(5-fluoro-2-hydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is JQCXJOBVYMPCBG-XBXARRHUSA-N. The full InChI is InChI=1S/C16H13FO2S/c1-20-13-6-2-11(3-7-13)4-8-15(18)14-10-12(17)5-9-16(14)19/h2-10,19H,1H3/b8-4+.
What are the key properties of (E)-1-(5-fluoro-2-hydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-1-(5-fluoro-2-hydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 288.34 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-fluoro-2-hydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 18324958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).