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

C16H14O2S — CID 67828159

IUPAC3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)C=Cc2cccc(O)c2)cc1
InChIInChI=1S/C16H14O2S/c1-19-15-8-6-13(7-9-15)16(18)10-5-12-3-2-4-14(17)11-12/h2-11,17H,1H3
InChIKeyDVJSYKYAIVYVIB-UHFFFAOYSA-N
MW270.35 g/mol
LogP4.01
Rot. Bonds4

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

3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 67828159) has the molecular formula C16H14O2S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID67828159
Molecular FormulaC16H14O2S
Molecular Weight270.35 g/mol
Exact Mass270.07
IUPAC Name3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)C=Cc2cccc(O)c2)cc1
InChIInChI=1S/C16H14O2S/c1-19-15-8-6-13(7-9-15)16(18)10-5-12-3-2-4-14(17)11-12/h2-11,17H,1H3
InChIKeyDVJSYKYAIVYVIB-UHFFFAOYSA-N
XLogP4.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 54.01
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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Related Compounds

3-(3-iodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 67828368
3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 630577
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
(E)-3-(3-hydroxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 9448445
3-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenol
CID 143844914
(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
(E)-1-(4-methylsulfanylphenyl)-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 19824628
(E)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 18982147
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
(Z)-4-(3-hydroxyphenyl)but-3-en-2-one
CID 97304849
(E)-1-(4-methylsulfanylphenyl)-3-quinolin-6-ylprop-2-en-1-one
CID 55353447

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 67828159) is 3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(C(=O)C=Cc2cccc(O)c2)cc1.
What is the InChIKey of 3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is DVJSYKYAIVYVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2S/c1-19-15-8-6-13(7-9-15)16(18)10-5-12-3-2-4-14(17)11-12/h2-11,17H,1H3.
What are the key properties of 3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 270.35 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 67828159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).