3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one

C21H18O2S — CID 74258591

IUPAC3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1ccc2cc(C=CC(=O)c3ccc(SC)cc3)ccc2c1
InChIInChI=1S/C21H18O2S/c1-23-19-9-6-17-13-15(3-5-18(17)14-19)4-12-21(22)16-7-10-20(24-2)11-8-16/h3-14H,1-2H3
InChIKeyAZMOXZJZQRFFMS-UHFFFAOYSA-N
MW334.44 g/mol
LogP5.47
Rot. Bonds5

About 3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one

3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 74258591) has the molecular formula C21H18O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID74258591
Molecular FormulaC21H18O2S
Molecular Weight334.44 g/mol
Exact Mass334.10
IUPAC Name3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1ccc2cc(C=CC(=O)c3ccc(SC)cc3)ccc2c1
InChIInChI=1S/C21H18O2S/c1-23-19-9-6-17-13-15(3-5-18(17)14-19)4-12-21(22)16-7-10-20(24-2)11-8-16/h3-14H,1-2H3
InChIKeyAZMOXZJZQRFFMS-UHFFFAOYSA-N
XLogP5.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.44
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Methoxy-7H-benz(de)anthracen-7-one
CID 77267
1-(6-Methoxy-2-naphthalenyl)-1-propanone
CID 75913
Multiorthoquinone
CID 467784
9-(4-Methoxyphenyl)Phenalen-1-One
CID 2754648
2-Acetyl-6-methoxynaphthalene
CID 77506
3-(4-Methoxyphenyl)-1-(2-naphthyl)prop-2-en-1-one
CID 5378298
1,3-Diarylprop-2-yn-1-one, 17c
CID 11523431
7-(2,6-Dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 54581994
Mls002703412
CID 263259
1-(3-Methoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5346051
(E)-1-(3-ethoxyphenyl)-3-naphthalen-2-ylprop-2-en-1-one
CID 118732207
Palanthrene Cyanine B
CID 78162

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 74258591) is 3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is COc1ccc2cc(C=CC(=O)c3ccc(SC)cc3)ccc2c1.
What is the InChIKey of 3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is AZMOXZJZQRFFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2S/c1-23-19-9-6-17-13-15(3-5-18(17)14-19)4-12-21(22)16-7-10-20(24-2)11-8-16/h3-14H,1-2H3.
What are the key properties of 3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 334.44 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 74258591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).