3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)butan-2-one

C16H18O2S — CID 139255824

IUPAC3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)butan-2-one
SMILESCOc1ccc(C(C)(C(C)=O)c2ccc(C)s2)cc1
InChIInChI=1S/C16H18O2S/c1-11-5-10-15(19-11)16(3,12(2)17)13-6-8-14(18-4)9-7-13/h5-10H,1-4H3
InChIKeyARXOVKQIQLMYON-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.96
Rot. Bonds4

About 3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)butan-2-one

3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)butan-2-one (PubChem CID 139255824) has the molecular formula C16H18O2S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)butan-2-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)butan-2-one
PubChem CID139255824
Molecular FormulaC16H18O2S
Molecular Weight274.39 g/mol
Exact Mass274.10
IUPAC Name3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)butan-2-one
SMILESCOc1ccc(C(C)(C(C)=O)c2ccc(C)s2)cc1
InChIInChI=1S/C16H18O2S/c1-11-5-10-15(19-11)16(3,12(2)17)13-6-8-14(18-4)9-7-13/h5-10H,1-4H3
InChIKeyARXOVKQIQLMYON-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-hydroxy-1-(4-methoxyphenyl)-1-phenylpropan-2-one
CID 141100176
4-methyl-4-(5-methylthiophen-2-yl)pentan-2-one
CID 12862892
trimethyl (5-methylthiophen-2-yl)methanetricarboxylate
CID 132610042
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
CID 102373172
CID 102373172
1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309
ethane;methane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159845877
methyl 3-amino-3-(4-methoxyphenyl)butanoate
CID 79848680
ethane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] ethaneperoxoate
CID 91574061
2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one
CID 129261159
3-(4-methoxyphenyl)-3-methylbutanamide
CID 50995659
ethyl 2-amino-2-(4-methoxyphenyl)butanoate
CID 5027941

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)butan-2-one?
The IUPAC name of 3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)butan-2-one (CID 139255824) is 3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)butan-2-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)butan-2-one?
The canonical SMILES for 3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)butan-2-one is COc1ccc(C(C)(C(C)=O)c2ccc(C)s2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)butan-2-one?
The InChIKey is ARXOVKQIQLMYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S/c1-11-5-10-15(19-11)16(3,12(2)17)13-6-8-14(18-4)9-7-13/h5-10H,1-4H3.
What are the key properties of 3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)butan-2-one?
3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)butan-2-one has a molecular weight of 274.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-3-(5-methylthiophen-2-yl)butan-2-one is sourced from PubChem (CID 139255824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).