3-(3-methoxyphenyl)-1-(2-methylsulfanylphenyl)propan-1-one

C17H18O2S — CID 24725827

IUPAC3-(3-methoxyphenyl)-1-(2-methylsulfanylphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)c2ccccc2SC)c1
InChIInChI=1S/C17H18O2S/c1-19-14-7-5-6-13(12-14)10-11-16(18)15-8-3-4-9-17(15)20-2/h3-9,12H,10-11H2,1-2H3
InChIKeyJLUCBBDHGOGHSF-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.23
Rot. Bonds6

About 3-(3-methoxyphenyl)-1-(2-methylsulfanylphenyl)propan-1-one

3-(3-methoxyphenyl)-1-(2-methylsulfanylphenyl)propan-1-one (PubChem CID 24725827) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-(2-methylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-(2-methylsulfanylphenyl)propan-1-one
PubChem CID24725827
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name3-(3-methoxyphenyl)-1-(2-methylsulfanylphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)c2ccccc2SC)c1
InChIInChI=1S/C17H18O2S/c1-19-14-7-5-6-13(12-14)10-11-16(18)15-8-3-4-9-17(15)20-2/h3-9,12H,10-11H2,1-2H3
InChIKeyJLUCBBDHGOGHSF-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)-1-(2-methylsulfanylphenyl)ethanone
CID 79217516
1-(2-methylsulfanylphenyl)-3-phenylpropan-1-one
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1-(2-methylsulfanylphenyl)-4-phenylbutan-1-one
CID 114969898
ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one
CID 142910057
1-(2,6-dimethylphenyl)-3-(3-methoxyphenyl)propan-1-one
CID 24725838
propan-2-yl 3-(3-methoxyphenyl)propanoate
CID 14043098
S-ethyl 3-(3-methoxyphenyl)propanethioate
CID 54757271
4-(3-methoxyphenyl)-1-(methylamino)butan-2-one
CID 112517732
(1S,4S)-5-[3-(3-methoxyphenyl)propanoyl]-2-(2-methylsulfanylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 42235996
3-(3-methoxyphenyl)-1-(1-methylpyrrol-3-yl)propan-1-one
CID 95456132
5-(3-methoxyphenyl)-2-oxopentanoic acid
CID 57090432
N-butan-2-yl-3-(3-methoxyphenyl)propanamide
CID 60707029

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-(2-methylsulfanylphenyl)propan-1-one?
The IUPAC name of 3-(3-methoxyphenyl)-1-(2-methylsulfanylphenyl)propan-1-one (CID 24725827) is 3-(3-methoxyphenyl)-1-(2-methylsulfanylphenyl)propan-1-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-(2-methylsulfanylphenyl)propan-1-one?
The canonical SMILES for 3-(3-methoxyphenyl)-1-(2-methylsulfanylphenyl)propan-1-one is COc1cccc(CCC(=O)c2ccccc2SC)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-(2-methylsulfanylphenyl)propan-1-one?
The InChIKey is JLUCBBDHGOGHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c1-19-14-7-5-6-13(12-14)10-11-16(18)15-8-3-4-9-17(15)20-2/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 3-(3-methoxyphenyl)-1-(2-methylsulfanylphenyl)propan-1-one?
3-(3-methoxyphenyl)-1-(2-methylsulfanylphenyl)propan-1-one has a molecular weight of 286.40 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-(2-methylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 24725827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).