[2-(1-benzothiophen-3-yl)-2-oxoethyl]-dimethylazanium chloride

C12H14ClNOS — CID 23867

IUPAC[2-(1-benzothiophen-3-yl)-2-oxoethyl]-dimethylazanium chloride
SMILESC[NH+](C)CC(=O)c1csc2ccccc12.[Cl-]
InChIInChI=1S/C12H13NOS.ClH/c1-13(2)7-11(14)10-8-15-12-6-4-3-5-9(10)12;/h3-6,8H,7H2,1-2H3;1H
InChIKeyDIKGAMKVBQRSQP-UHFFFAOYSA-N
MW255.77 g/mol
LogP-1.77
Rot. Bonds3

About [2-(1-benzothiophen-3-yl)-2-oxoethyl]-dimethylazanium chloride

[2-(1-benzothiophen-3-yl)-2-oxoethyl]-dimethylazanium chloride (PubChem CID 23867) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is [2-(1-benzothiophen-3-yl)-2-oxoethyl]-dimethylazanium chloride.

Molecular Properties

Compound Name[2-(1-benzothiophen-3-yl)-2-oxoethyl]-dimethylazanium chloride
PubChem CID23867
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC Name[2-(1-benzothiophen-3-yl)-2-oxoethyl]-dimethylazanium chloride
SMILESC[NH+](C)CC(=O)c1csc2ccccc12.[Cl-]
InChIInChI=1S/C12H13NOS.ClH/c1-13(2)7-11(14)10-8-15-12-6-4-3-5-9(10)12;/h3-6,8H,7H2,1-2H3;1H
InChIKeyDIKGAMKVBQRSQP-UHFFFAOYSA-N
XLogP-1.77
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 5-1.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(1-benzothiophen-3-yl)-2-oxoethyl]-dimethylazanium chloride?
The IUPAC name of [2-(1-benzothiophen-3-yl)-2-oxoethyl]-dimethylazanium chloride (CID 23867) is [2-(1-benzothiophen-3-yl)-2-oxoethyl]-dimethylazanium chloride.
What is the SMILES notation for [2-(1-benzothiophen-3-yl)-2-oxoethyl]-dimethylazanium chloride?
The canonical SMILES for [2-(1-benzothiophen-3-yl)-2-oxoethyl]-dimethylazanium chloride is C[NH+](C)CC(=O)c1csc2ccccc12.[Cl-].
What is the InChIKey of [2-(1-benzothiophen-3-yl)-2-oxoethyl]-dimethylazanium chloride?
The InChIKey is DIKGAMKVBQRSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS.ClH/c1-13(2)7-11(14)10-8-15-12-6-4-3-5-9(10)12;/h3-6,8H,7H2,1-2H3;1H.
What are the key properties of [2-(1-benzothiophen-3-yl)-2-oxoethyl]-dimethylazanium chloride?
[2-(1-benzothiophen-3-yl)-2-oxoethyl]-dimethylazanium chloride has a molecular weight of 255.77 g/mol, XLogP of -1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzothiophen-3-yl)-2-oxoethyl]-dimethylazanium chloride is sourced from PubChem (CID 23867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).