1-(4-bromothiophen-3-yl)-2-methyl-2-(methylamino)propan-1-one

C9H12BrNOS — CID 116566507

IUPAC1-(4-bromothiophen-3-yl)-2-methyl-2-(methylamino)propan-1-one
SMILESCNC(C)(C)C(=O)c1cscc1Br
InChIInChI=1S/C9H12BrNOS/c1-9(2,11-3)8(12)6-4-13-5-7(6)10/h4-5,11H,1-3H3
InChIKeyLDDGFSZZJCXWGD-UHFFFAOYSA-N
MW262.17 g/mol
LogP2.69
Rot. Bonds3

About 1-(4-bromothiophen-3-yl)-2-methyl-2-(methylamino)propan-1-one

1-(4-bromothiophen-3-yl)-2-methyl-2-(methylamino)propan-1-one (PubChem CID 116566507) has the molecular formula C9H12BrNOS and a molecular weight of 262.17 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-2-methyl-2-(methylamino)propan-1-one.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-2-methyl-2-(methylamino)propan-1-one
PubChem CID116566507
Molecular FormulaC9H12BrNOS
Molecular Weight262.17 g/mol
Exact Mass260.98
IUPAC Name1-(4-bromothiophen-3-yl)-2-methyl-2-(methylamino)propan-1-one
SMILESCNC(C)(C)C(=O)c1cscc1Br
InChIInChI=1S/C9H12BrNOS/c1-9(2,11-3)8(12)6-4-13-5-7(6)10/h4-5,11H,1-3H3
InChIKeyLDDGFSZZJCXWGD-UHFFFAOYSA-N
XLogP2.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-2-methyl-2-(methylamino)propan-1-one?
The IUPAC name of 1-(4-bromothiophen-3-yl)-2-methyl-2-(methylamino)propan-1-one (CID 116566507) is 1-(4-bromothiophen-3-yl)-2-methyl-2-(methylamino)propan-1-one.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-2-methyl-2-(methylamino)propan-1-one?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-2-methyl-2-(methylamino)propan-1-one is CNC(C)(C)C(=O)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-2-methyl-2-(methylamino)propan-1-one?
The InChIKey is LDDGFSZZJCXWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNOS/c1-9(2,11-3)8(12)6-4-13-5-7(6)10/h4-5,11H,1-3H3.
What are the key properties of 1-(4-bromothiophen-3-yl)-2-methyl-2-(methylamino)propan-1-one?
1-(4-bromothiophen-3-yl)-2-methyl-2-(methylamino)propan-1-one has a molecular weight of 262.17 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-2-methyl-2-(methylamino)propan-1-one is sourced from PubChem (CID 116566507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).