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

C13H20BrNOS — CID 79595406

IUPAC1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylbutan-1-one
SMILESCCN(CC)C(C)(CC)C(=O)c1cscc1Br
InChIInChI=1S/C13H20BrNOS/c1-5-13(4,15(6-2)7-3)12(16)10-8-17-9-11(10)14/h8-9H,5-7H2,1-4H3
InChIKeyYDAGGKJKIBGGQW-UHFFFAOYSA-N
MW318.28 g/mol
LogP4.20
Rot. Bonds6

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

1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylbutan-1-one (PubChem CID 79595406) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylbutan-1-one
PubChem CID79595406
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC Name1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylbutan-1-one
SMILESCCN(CC)C(C)(CC)C(=O)c1cscc1Br
InChIInChI=1S/C13H20BrNOS/c1-5-13(4,15(6-2)7-3)12(16)10-8-17-9-11(10)14/h8-9H,5-7H2,1-4H3
InChIKeyYDAGGKJKIBGGQW-UHFFFAOYSA-N
XLogP4.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 54.20
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-methylbutan-1-one?
The IUPAC name of 1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylbutan-1-one (CID 79595406) is 1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylbutan-1-one.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylbutan-1-one?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylbutan-1-one is CCN(CC)C(C)(CC)C(=O)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylbutan-1-one?
The InChIKey is YDAGGKJKIBGGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-5-13(4,15(6-2)7-3)12(16)10-8-17-9-11(10)14/h8-9H,5-7H2,1-4H3.
What are the key properties of 1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylbutan-1-one?
1-(4-bromothiophen-3-yl)-2-(diethylamino)-2-methylbutan-1-one has a molecular weight of 318.28 g/mol, XLogP of 4.20, 6 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-methylbutan-1-one is sourced from PubChem (CID 79595406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).