1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanol chloride

C15H20ClNOS — CID 23864

IUPAC1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanol chloride
SMILESOC(C[NH+]1CCCCC1)c1csc2ccccc12.[Cl-]
InChIInChI=1S/C15H19NOS.ClH/c17-14(10-16-8-4-1-5-9-16)13-11-18-15-7-3-2-6-12(13)15;/h2-3,6-7,11,14,17H,1,4-5,8-10H2;1H
InChIKeyDXAWNDQJCORWJD-UHFFFAOYSA-N
MW297.85 g/mol
LogP-0.99
Rot. Bonds3

About 1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanol chloride

1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanol chloride (PubChem CID 23864) has the molecular formula C15H20ClNOS and a molecular weight of 297.85 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanol chloride.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanol chloride
PubChem CID23864
Molecular FormulaC15H20ClNOS
Molecular Weight297.85 g/mol
Exact Mass297.10
IUPAC Name1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanol chloride
SMILESOC(C[NH+]1CCCCC1)c1csc2ccccc12.[Cl-]
InChIInChI=1S/C15H19NOS.ClH/c17-14(10-16-8-4-1-5-9-16)13-11-18-15-7-3-2-6-12(13)15;/h2-3,6-7,11,14,17H,1,4-5,8-10H2;1H
InChIKeyDXAWNDQJCORWJD-UHFFFAOYSA-N
XLogP-0.99
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.85
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanol chloride?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanol chloride (CID 23864) is 1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanol chloride.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanol chloride?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanol chloride is OC(C[NH+]1CCCCC1)c1csc2ccccc12.[Cl-].
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanol chloride?
The InChIKey is DXAWNDQJCORWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NOS.ClH/c17-14(10-16-8-4-1-5-9-16)13-11-18-15-7-3-2-6-12(13)15;/h2-3,6-7,11,14,17H,1,4-5,8-10H2;1H.
What are the key properties of 1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanol chloride?
1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanol chloride has a molecular weight of 297.85 g/mol, XLogP of -0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-2-piperidin-1-ium-1-ylethanol chloride is sourced from PubChem (CID 23864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).