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

C16H13ClO2S — CID 75268565

IUPAC3-(3-chloro-4-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)C=Cc2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C16H13ClO2S/c1-20-13-6-4-12(5-7-13)15(18)8-2-11-3-9-16(19)14(17)10-11/h2-10,19H,1H3
InChIKeyIEOIMIMGAKYMNQ-UHFFFAOYSA-N
MW304.80 g/mol
LogP4.66
Rot. Bonds4

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

3-(3-chloro-4-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 75268565) has the molecular formula C16H13ClO2S and a molecular weight of 304.80 g/mol. Its IUPAC name is 3-(3-chloro-4-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID75268565
Molecular FormulaC16H13ClO2S
Molecular Weight304.80 g/mol
Exact Mass304.03
IUPAC Name3-(3-chloro-4-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C(=O)C=Cc2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C16H13ClO2S/c1-20-13-6-4-12(5-7-13)15(18)8-2-11-3-9-16(19)14(17)10-11/h2-10,19H,1H3
InChIKeyIEOIMIMGAKYMNQ-UHFFFAOYSA-N
XLogP4.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 54.66
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

(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 52771941
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 52771907
3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 67828159
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 52771922
(E)-3-(3-chloro-4-hydroxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 52771858
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 52771916
(E)-1-(4-methylsulfanylphenyl)-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 19824628
3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 630577
3-(3-chloro-4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one
CID 54163165
3-(3-iodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 67828368

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(3-chloro-4-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 75268565) is 3-(3-chloro-4-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-chloro-4-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(3-chloro-4-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(C(=O)C=Cc2ccc(O)c(Cl)c2)cc1.
What is the InChIKey of 3-(3-chloro-4-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is IEOIMIMGAKYMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO2S/c1-20-13-6-4-12(5-7-13)15(18)8-2-11-3-9-16(19)14(17)10-11/h2-10,19H,1H3.
What are the key properties of 3-(3-chloro-4-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
3-(3-chloro-4-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 304.80 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 75268565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).