1-(4-bromothiophen-3-yl)-2-(dimethylamino)ethanone

C8H10BrNOS — CID 79596712

IUPAC1-(4-bromothiophen-3-yl)-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)c1cscc1Br
InChIInChI=1S/C8H10BrNOS/c1-10(2)3-8(11)6-4-12-5-7(6)9/h4-5H,3H2,1-2H3
InChIKeyAQSBSCNEWBBCRU-UHFFFAOYSA-N
MW248.14 g/mol
LogP2.25
Rot. Bonds3

About 1-(4-bromothiophen-3-yl)-2-(dimethylamino)ethanone

1-(4-bromothiophen-3-yl)-2-(dimethylamino)ethanone (PubChem CID 79596712) has the molecular formula C8H10BrNOS and a molecular weight of 248.14 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-2-(dimethylamino)ethanone
PubChem CID79596712
Molecular FormulaC8H10BrNOS
Molecular Weight248.14 g/mol
Exact Mass246.97
IUPAC Name1-(4-bromothiophen-3-yl)-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)c1cscc1Br
InChIInChI=1S/C8H10BrNOS/c1-10(2)3-8(11)6-4-12-5-7(6)9/h4-5H,3H2,1-2H3
InChIKeyAQSBSCNEWBBCRU-UHFFFAOYSA-N
XLogP2.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.14
LogP ≤ 52.25
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-(dimethylamino)ethanone?
The IUPAC name of 1-(4-bromothiophen-3-yl)-2-(dimethylamino)ethanone (CID 79596712) is 1-(4-bromothiophen-3-yl)-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-2-(dimethylamino)ethanone?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-2-(dimethylamino)ethanone is CN(C)CC(=O)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-2-(dimethylamino)ethanone?
The InChIKey is AQSBSCNEWBBCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNOS/c1-10(2)3-8(11)6-4-12-5-7(6)9/h4-5H,3H2,1-2H3.
What are the key properties of 1-(4-bromothiophen-3-yl)-2-(dimethylamino)ethanone?
1-(4-bromothiophen-3-yl)-2-(dimethylamino)ethanone has a molecular weight of 248.14 g/mol, XLogP of 2.25, 3 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-(dimethylamino)ethanone is sourced from PubChem (CID 79596712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).