2-(4-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethanamine

C10H10ClNO2S — CID 117119437

IUPAC2-(4-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
SMILESNCCC1=CS(=O)(=O)c2cccc(Cl)c21
InChIInChI=1S/C10H10ClNO2S/c11-8-2-1-3-9-10(8)7(4-5-12)6-15(9,13)14/h1-3,6H,4-5,12H2
InChIKeyJOMVACDSRRPKSH-UHFFFAOYSA-N
MW243.72 g/mol
LogP1.82
Rot. Bonds2

About 2-(4-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethanamine

2-(4-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethanamine (PubChem CID 117119437) has the molecular formula C10H10ClNO2S and a molecular weight of 243.72 g/mol. Its IUPAC name is 2-(4-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethanamine.

Molecular Properties

Compound Name2-(4-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
PubChem CID117119437
Molecular FormulaC10H10ClNO2S
Molecular Weight243.72 g/mol
Exact Mass243.01
IUPAC Name2-(4-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
SMILESNCCC1=CS(=O)(=O)c2cccc(Cl)c21
InChIInChI=1S/C10H10ClNO2S/c11-8-2-1-3-9-10(8)7(4-5-12)6-15(9,13)14/h1-3,6H,4-5,12H2
InChIKeyJOMVACDSRRPKSH-UHFFFAOYSA-N
XLogP1.82
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.72
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethanamine?
The IUPAC name of 2-(4-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethanamine (CID 117119437) is 2-(4-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethanamine.
What is the SMILES notation for 2-(4-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethanamine?
The canonical SMILES for 2-(4-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethanamine is NCCC1=CS(=O)(=O)c2cccc(Cl)c21.
What is the InChIKey of 2-(4-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethanamine?
The InChIKey is JOMVACDSRRPKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2S/c11-8-2-1-3-9-10(8)7(4-5-12)6-15(9,13)14/h1-3,6H,4-5,12H2.
What are the key properties of 2-(4-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethanamine?
2-(4-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethanamine has a molecular weight of 243.72 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethanamine is sourced from PubChem (CID 117119437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).