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

C12H14ClNO2S — CID 117196248

IUPAC3-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
SMILESCNCCCC1=CS(=O)(=O)c2cc(Cl)ccc21
InChIInChI=1S/C12H14ClNO2S/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
InChIKeyUQIMHOHODSYQBJ-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.47
Rot. Bonds4

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

3-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine (PubChem CID 117196248) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is 3-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
PubChem CID117196248
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Name3-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
SMILESCNCCCC1=CS(=O)(=O)c2cc(Cl)ccc21
InChIInChI=1S/C12H14ClNO2S/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
InChIKeyUQIMHOHODSYQBJ-UHFFFAOYSA-N
XLogP2.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.47
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-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine (CID 117196248) is 3-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine is CNCCCC1=CS(=O)(=O)c2cc(Cl)ccc21.
What is the InChIKey of 3-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
The InChIKey is UQIMHOHODSYQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/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-chloro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
3-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine has a molecular weight of 271.77 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 117196248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).