1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylpropan-1-one

C12H18BrNOS — CID 79595073

IUPAC1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylpropan-1-one
SMILESCCN(CC)C(C)(C)C(=O)c1cscc1Br
InChIInChI=1S/C12H18BrNOS/c1-5-14(6-2)12(3,4)11(15)9-7-16-8-10(9)13/h7-8H,5-6H2,1-4H3
InChIKeyFIRLMAYJCXGGAQ-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.81
Rot. Bonds5

About 1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylpropan-1-one

1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylpropan-1-one (PubChem CID 79595073) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylpropan-1-one
PubChem CID79595073
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylpropan-1-one
SMILESCCN(CC)C(C)(C)C(=O)c1cscc1Br
InChIInChI=1S/C12H18BrNOS/c1-5-14(6-2)12(3,4)11(15)9-7-16-8-10(9)13/h7-8H,5-6H2,1-4H3
InChIKeyFIRLMAYJCXGGAQ-UHFFFAOYSA-N
XLogP3.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylpropan-1-one?
The IUPAC name of 1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylpropan-1-one (CID 79595073) is 1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylpropan-1-one.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylpropan-1-one?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylpropan-1-one is CCN(CC)C(C)(C)C(=O)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylpropan-1-one?
The InChIKey is FIRLMAYJCXGGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-5-14(6-2)12(3,4)11(15)9-7-16-8-10(9)13/h7-8H,5-6H2,1-4H3.
What are the key properties of 1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylpropan-1-one?
1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylpropan-1-one has a molecular weight of 304.25 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylpropan-1-one is sourced from PubChem (CID 79595073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).