2-(1-benzothiophen-3-yl)ethyl-dimethylazanium chloride

C12H16ClNS — CID 29181

IUPAC2-(1-benzothiophen-3-yl)ethyl-dimethylazanium chloride
SMILESC[NH+](C)CCc1csc2ccccc12.[Cl-]
InChIInChI=1S/C12H15NS.ClH/c1-13(2)8-7-10-9-14-12-6-4-3-5-11(10)12;/h3-6,9H,7-8H2,1-2H3;1H
InChIKeyIEADCIRKURNNHE-UHFFFAOYSA-N
MW241.79 g/mol
LogP-1.41
Rot. Bonds3

About 2-(1-benzothiophen-3-yl)ethyl-dimethylazanium chloride

2-(1-benzothiophen-3-yl)ethyl-dimethylazanium chloride (PubChem CID 29181) has the molecular formula C12H16ClNS and a molecular weight of 241.79 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)ethyl-dimethylazanium chloride.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)ethyl-dimethylazanium chloride
PubChem CID29181
Molecular FormulaC12H16ClNS
Molecular Weight241.79 g/mol
Exact Mass241.07
IUPAC Name2-(1-benzothiophen-3-yl)ethyl-dimethylazanium chloride
SMILESC[NH+](C)CCc1csc2ccccc12.[Cl-]
InChIInChI=1S/C12H15NS.ClH/c1-13(2)8-7-10-9-14-12-6-4-3-5-11(10)12;/h3-6,9H,7-8H2,1-2H3;1H
InChIKeyIEADCIRKURNNHE-UHFFFAOYSA-N
XLogP-1.41
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.79
LogP ≤ 5-1.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)ethyl-dimethylazanium chloride?
The IUPAC name of 2-(1-benzothiophen-3-yl)ethyl-dimethylazanium chloride (CID 29181) is 2-(1-benzothiophen-3-yl)ethyl-dimethylazanium chloride.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)ethyl-dimethylazanium chloride?
The canonical SMILES for 2-(1-benzothiophen-3-yl)ethyl-dimethylazanium chloride is C[NH+](C)CCc1csc2ccccc12.[Cl-].
What is the InChIKey of 2-(1-benzothiophen-3-yl)ethyl-dimethylazanium chloride?
The InChIKey is IEADCIRKURNNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS.ClH/c1-13(2)8-7-10-9-14-12-6-4-3-5-11(10)12;/h3-6,9H,7-8H2,1-2H3;1H.
What are the key properties of 2-(1-benzothiophen-3-yl)ethyl-dimethylazanium chloride?
2-(1-benzothiophen-3-yl)ethyl-dimethylazanium chloride has a molecular weight of 241.79 g/mol, XLogP of -1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)ethyl-dimethylazanium chloride is sourced from PubChem (CID 29181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).