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

C12H14BrNO2S — CID 117196249

IUPAC3-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
SMILESCNCCCC1=CS(=O)(=O)c2cc(Br)ccc21
InChIInChI=1S/C12H14BrNO2S/c1-14-6-2-3-9-8-17(15,16)12-7-10(13)4-5-11(9)12/h4-5,7-8,14H,2-3,6H2,1H3
InChIKeyCDFRQWNMGAZFGT-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.58
Rot. Bonds4

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

3-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine (PubChem CID 117196249) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 3-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
PubChem CID117196249
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name3-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
SMILESCNCCCC1=CS(=O)(=O)c2cc(Br)ccc21
InChIInChI=1S/C12H14BrNO2S/c1-14-6-2-3-9-8-17(15,16)12-7-10(13)4-5-11(9)12/h4-5,7-8,14H,2-3,6H2,1H3
InChIKeyCDFRQWNMGAZFGT-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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Related Compounds

3-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117195547
3-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117196248
1-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-2-amine
CID 117196246
3-(7-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117197535
2-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)propan-1-amine
CID 117121991
3-(4-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117194973
2-(6-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
CID 117122044
6-[4-(6-bromo-1,1-dioxo-1,2-benzothiazol-3-yl)phenoxy]-N-methylhexan-1-amine
CID 22446485
5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione
CID 61351323
3-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]-N-methylpropan-1-amine
CID 116876977
N-methyl-3-(3-methyl-1,1-dioxo-1-benzothiophen-7-yl)propan-1-amine
CID 117205341
3-[5-(2,4-dibromophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
CID 107941921

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine (CID 117196249) is 3-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine is CNCCCC1=CS(=O)(=O)c2cc(Br)ccc21.
What is the InChIKey of 3-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
The InChIKey is CDFRQWNMGAZFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c1-14-6-2-3-9-8-17(15,16)12-7-10(13)4-5-11(9)12/h4-5,7-8,14H,2-3,6H2,1H3.
What are the key properties of 3-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
3-(6-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-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 117196249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).