3-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine

C12H14BrNO2S — CID 117195547

IUPAC3-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
SMILESCNCCCC1=CS(=O)(=O)c2ccc(Br)cc21
InChIInChI=1S/C12H14BrNO2S/c1-14-6-2-3-9-8-17(15,16)12-5-4-10(13)7-11(9)12/h4-5,7-8,14H,2-3,6H2,1H3
InChIKeyTWLXOWBFYZSZMX-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.58
Rot. Bonds4

About 3-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine

3-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine (PubChem CID 117195547) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 3-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
PubChem CID117195547
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name3-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
SMILESCNCCCC1=CS(=O)(=O)c2ccc(Br)cc21
InChIInChI=1S/C12H14BrNO2S/c1-14-6-2-3-9-8-17(15,16)12-5-4-10(13)7-11(9)12/h4-5,7-8,14H,2-3,6H2,1H3
InChIKeyTWLXOWBFYZSZMX-UHFFFAOYSA-N
XLogP2.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine (CID 117195547) is 3-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine is CNCCCC1=CS(=O)(=O)c2ccc(Br)cc21.
What is the InChIKey of 3-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
The InChIKey is TWLXOWBFYZSZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c1-14-6-2-3-9-8-17(15,16)12-5-4-10(13)7-11(9)12/h4-5,7-8,14H,2-3,6H2,1H3.
What are the key properties of 3-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
3-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine has a molecular weight of 316.22 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 117195547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).