1-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-2-amine

C12H14BrNO2S — CID 117196246

IUPAC1-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-2-amine
SMILESCNC(C)CC1=CS(=O)(=O)c2cc(Br)ccc21
InChIInChI=1S/C12H14BrNO2S/c1-8(14-2)5-9-7-17(15,16)12-6-10(13)3-4-11(9)12/h3-4,6-8,14H,5H2,1-2H3
InChIKeyIGFBNOFFCKKTLI-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.58
Rot. Bonds3

About 1-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-2-amine

1-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-2-amine (PubChem CID 117196246) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 1-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-2-amine
PubChem CID117196246
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name1-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-2-amine
SMILESCNC(C)CC1=CS(=O)(=O)c2cc(Br)ccc21
InChIInChI=1S/C12H14BrNO2S/c1-8(14-2)5-9-7-17(15,16)12-6-10(13)3-4-11(9)12/h3-4,6-8,14H,5H2,1-2H3
InChIKeyIGFBNOFFCKKTLI-UHFFFAOYSA-N
XLogP2.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-2-amine?
The IUPAC name of 1-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-2-amine (CID 117196246) is 1-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-2-amine.
What is the SMILES notation for 1-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-2-amine?
The canonical SMILES for 1-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-2-amine is CNC(C)CC1=CS(=O)(=O)c2cc(Br)ccc21.
What is the InChIKey of 1-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-2-amine?
The InChIKey is IGFBNOFFCKKTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c1-8(14-2)5-9-7-17(15,16)12-6-10(13)3-4-11(9)12/h3-4,6-8,14H,5H2,1-2H3.
What are the key properties of 1-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-2-amine?
1-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-2-amine has a molecular weight of 316.22 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-2-amine is sourced from PubChem (CID 117196246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).