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

C16H14O3S — CID 10827074

IUPAC(E)-1-(2,4-dihydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1
InChIInChI=1S/C16H14O3S/c1-20-13-6-2-11(3-7-13)4-9-15(18)14-8-5-12(17)10-16(14)19/h2-10,17,19H,1H3/b9-4+
InChIKeyKGGQFROOWCKPNR-RUDMXATFSA-N
MW286.35 g/mol
LogP3.72
Rot. Bonds4

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

(E)-1-(2,4-dihydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 10827074) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is (E)-1-(2,4-dihydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dihydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID10827074
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name(E)-1-(2,4-dihydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1
InChIInChI=1S/C16H14O3S/c1-20-13-6-2-11(3-7-13)4-9-15(18)14-8-5-12(17)10-16(14)19/h2-10,17,19H,1H3/b9-4+
InChIKeyKGGQFROOWCKPNR-RUDMXATFSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-hydroxy-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]-2-methylpropanoic acid
CID 10067885
(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 5281222
(E)-1-(2,4-dihydroxyphenyl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 151077564
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 101389941
(E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 5379882
3-(3-chloro-4-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 75268565
1-(2,5-dihydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 71334768
1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25861
3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 67828159
1-(2,4-dihydroxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 53405565
(E)-1-(2,4-dihydroxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19540627

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dihydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dihydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 10827074) is (E)-1-(2,4-dihydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dihydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dihydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1.
What is the InChIKey of (E)-1-(2,4-dihydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is KGGQFROOWCKPNR-RUDMXATFSA-N. The full InChI is InChI=1S/C16H14O3S/c1-20-13-6-2-11(3-7-13)4-9-15(18)14-8-5-12(17)10-16(14)19/h2-10,17,19H,1H3/b9-4+.
What are the key properties of (E)-1-(2,4-dihydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-1-(2,4-dihydroxyphenyl)-3-(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)-1-(2,4-dihydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 10827074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).