1-(4,5-dibromothiophen-2-yl)-3-methyl-2-phenylpentan-1-one

C16H16Br2OS — CID 80532609

IUPAC1-(4,5-dibromothiophen-2-yl)-3-methyl-2-phenylpentan-1-one
SMILESCCC(C)C(C(=O)c1cc(Br)c(Br)s1)c1ccccc1
InChIInChI=1S/C16H16Br2OS/c1-3-10(2)14(11-7-5-4-6-8-11)15(19)13-9-12(17)16(18)20-13/h4-10,14H,3H2,1-2H3
InChIKeyADWBCZZLKKZKNU-UHFFFAOYSA-N
MW416.18 g/mol
LogP6.29
Rot. Bonds5

About 1-(4,5-dibromothiophen-2-yl)-3-methyl-2-phenylpentan-1-one

1-(4,5-dibromothiophen-2-yl)-3-methyl-2-phenylpentan-1-one (PubChem CID 80532609) has the molecular formula C16H16Br2OS and a molecular weight of 416.18 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-3-methyl-2-phenylpentan-1-one.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-3-methyl-2-phenylpentan-1-one
PubChem CID80532609
Molecular FormulaC16H16Br2OS
Molecular Weight416.18 g/mol
Exact Mass413.93
IUPAC Name1-(4,5-dibromothiophen-2-yl)-3-methyl-2-phenylpentan-1-one
SMILESCCC(C)C(C(=O)c1cc(Br)c(Br)s1)c1ccccc1
InChIInChI=1S/C16H16Br2OS/c1-3-10(2)14(11-7-5-4-6-8-11)15(19)13-9-12(17)16(18)20-13/h4-10,14H,3H2,1-2H3
InChIKeyADWBCZZLKKZKNU-UHFFFAOYSA-N
XLogP6.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.18
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-dimethylthiophen-2-yl)-3-methyl-2-phenylpentan-1-one
CID 81156104
1-(4-bromo-1-methylpyrazol-5-yl)-3-methyl-2-phenylpentan-1-one
CID 115814890
2-bromo-1-(4,5-dibromothiophen-2-yl)propan-1-one
CID 80532508
2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid
CID 43240005
3-methyl-2-phenyl-1-(1H-pyrrol-2-yl)pentan-1-one
CID 63750151
1-(3-chlorothiophen-2-yl)-3-methyl-2-phenylpentan-1-one
CID 80530061
5-methyl-4-phenylhept-1-yn-3-one
CID 114978498
(2R)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-2-phenylacetic acid
CID 61144895
3-methyl-2-phenyl-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)pentan-1-one
CID 63927480
1-(5-ethylfuran-2-yl)-3-methyl-2-phenylpentan-1-one
CID 63498003
3-methyl-1-(1-methylimidazol-2-yl)-2-phenylpentan-1-one
CID 113218827
1-(cyclopenten-1-yl)-3-methyl-2-phenylpentan-1-one
CID 62078829

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-3-methyl-2-phenylpentan-1-one?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-3-methyl-2-phenylpentan-1-one (CID 80532609) is 1-(4,5-dibromothiophen-2-yl)-3-methyl-2-phenylpentan-1-one.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-3-methyl-2-phenylpentan-1-one?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-3-methyl-2-phenylpentan-1-one is CCC(C)C(C(=O)c1cc(Br)c(Br)s1)c1ccccc1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-3-methyl-2-phenylpentan-1-one?
The InChIKey is ADWBCZZLKKZKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2OS/c1-3-10(2)14(11-7-5-4-6-8-11)15(19)13-9-12(17)16(18)20-13/h4-10,14H,3H2,1-2H3.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-3-methyl-2-phenylpentan-1-one?
1-(4,5-dibromothiophen-2-yl)-3-methyl-2-phenylpentan-1-one has a molecular weight of 416.18 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)-3-methyl-2-phenylpentan-1-one is sourced from PubChem (CID 80532609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).