1-(3,5-dimethylthiophen-2-yl)-3-methyl-2-phenylpentan-1-one

C18H22OS — CID 81156104

IUPAC1-(3,5-dimethylthiophen-2-yl)-3-methyl-2-phenylpentan-1-one
SMILESCCC(C)C(C(=O)c1sc(C)cc1C)c1ccccc1
InChIInChI=1S/C18H22OS/c1-5-12(2)16(15-9-7-6-8-10-15)17(19)18-13(3)11-14(4)20-18/h6-12,16H,5H2,1-4H3
InChIKeyCYQRJDKZFDVJSX-UHFFFAOYSA-N
MW286.44 g/mol
LogP5.38
Rot. Bonds5

About 1-(3,5-dimethylthiophen-2-yl)-3-methyl-2-phenylpentan-1-one

1-(3,5-dimethylthiophen-2-yl)-3-methyl-2-phenylpentan-1-one (PubChem CID 81156104) has the molecular formula C18H22OS and a molecular weight of 286.44 g/mol. Its IUPAC name is 1-(3,5-dimethylthiophen-2-yl)-3-methyl-2-phenylpentan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylthiophen-2-yl)-3-methyl-2-phenylpentan-1-one
PubChem CID81156104
Molecular FormulaC18H22OS
Molecular Weight286.44 g/mol
Exact Mass286.14
IUPAC Name1-(3,5-dimethylthiophen-2-yl)-3-methyl-2-phenylpentan-1-one
SMILESCCC(C)C(C(=O)c1sc(C)cc1C)c1ccccc1
InChIInChI=1S/C18H22OS/c1-5-12(2)16(15-9-7-6-8-10-15)17(19)18-13(3)11-14(4)20-18/h6-12,16H,5H2,1-4H3
InChIKeyCYQRJDKZFDVJSX-UHFFFAOYSA-N
XLogP5.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.44
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorothiophen-2-yl)-3-methyl-2-phenylpentan-1-one
CID 80530061
3-methyl-2-phenyl-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)pentan-1-one
CID 63927480
1-(4,5-dibromothiophen-2-yl)-3-methyl-2-phenylpentan-1-one
CID 80532609
1-(cyclopenten-1-yl)-3-methyl-2-phenylpentan-1-one
CID 62078829
3-methyl-2-phenyl-1-(1H-pyrrol-2-yl)pentan-1-one
CID 63750151
5-methyl-4-phenylhept-1-yn-3-one
CID 114978498
1-(5-ethylfuran-2-yl)-3-methyl-2-phenylpentan-1-one
CID 63498003
1-(2,5-dimethylthiophen-3-yl)-2-phenylbutan-1-one
CID 43339474
3,7-dimethyl-4-phenyldecan-5-one
CID 114968742
(2S,3R)-N-(2,5-dimethylphenyl)-3-methyl-2-phenylpentanamide
CID 8712534
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
1-(2,3-dihydrofuran-5-yl)-3-methyl-2-phenylpentan-1-one
CID 102652750

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylthiophen-2-yl)-3-methyl-2-phenylpentan-1-one?
The IUPAC name of 1-(3,5-dimethylthiophen-2-yl)-3-methyl-2-phenylpentan-1-one (CID 81156104) is 1-(3,5-dimethylthiophen-2-yl)-3-methyl-2-phenylpentan-1-one.
What is the SMILES notation for 1-(3,5-dimethylthiophen-2-yl)-3-methyl-2-phenylpentan-1-one?
The canonical SMILES for 1-(3,5-dimethylthiophen-2-yl)-3-methyl-2-phenylpentan-1-one is CCC(C)C(C(=O)c1sc(C)cc1C)c1ccccc1.
What is the InChIKey of 1-(3,5-dimethylthiophen-2-yl)-3-methyl-2-phenylpentan-1-one?
The InChIKey is CYQRJDKZFDVJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS/c1-5-12(2)16(15-9-7-6-8-10-15)17(19)18-13(3)11-14(4)20-18/h6-12,16H,5H2,1-4H3.
What are the key properties of 1-(3,5-dimethylthiophen-2-yl)-3-methyl-2-phenylpentan-1-one?
1-(3,5-dimethylthiophen-2-yl)-3-methyl-2-phenylpentan-1-one has a molecular weight of 286.44 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylthiophen-2-yl)-3-methyl-2-phenylpentan-1-one is sourced from PubChem (CID 81156104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).