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

C14H18ClNOS — CID 23800

IUPAC1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanol chloride
SMILESOC(C[NH+]1CCCC1)c1csc2ccccc12.[Cl-]
InChIInChI=1S/C14H17NOS.ClH/c16-13(9-15-7-3-4-8-15)12-10-17-14-6-2-1-5-11(12)14;/h1-2,5-6,10,13,16H,3-4,7-9H2;1H
InChIKeySAKBAKAJNGBCMG-UHFFFAOYSA-N
MW283.82 g/mol
LogP-1.38
Rot. Bonds3

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

1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanol chloride (PubChem CID 23800) has the molecular formula C14H18ClNOS and a molecular weight of 283.82 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanol chloride.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanol chloride
PubChem CID23800
Molecular FormulaC14H18ClNOS
Molecular Weight283.82 g/mol
Exact Mass283.08
IUPAC Name1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanol chloride
SMILESOC(C[NH+]1CCCC1)c1csc2ccccc12.[Cl-]
InChIInChI=1S/C14H17NOS.ClH/c16-13(9-15-7-3-4-8-15)12-10-17-14-6-2-1-5-11(12)14;/h1-2,5-6,10,13,16H,3-4,7-9H2;1H
InChIKeySAKBAKAJNGBCMG-UHFFFAOYSA-N
XLogP-1.38
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 5-1.38
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-pyrrolidin-1-ium-1-ylethanol chloride?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanol chloride (CID 23800) is 1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanol chloride.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanol chloride?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanol chloride is OC(C[NH+]1CCCC1)c1csc2ccccc12.[Cl-].
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanol chloride?
The InChIKey is SAKBAKAJNGBCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS.ClH/c16-13(9-15-7-3-4-8-15)12-10-17-14-6-2-1-5-11(12)14;/h1-2,5-6,10,13,16H,3-4,7-9H2;1H.
What are the key properties of 1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanol chloride?
1-(1-benzothiophen-3-yl)-2-pyrrolidin-1-ium-1-ylethanol chloride has a molecular weight of 283.82 g/mol, XLogP of -1.38, 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-pyrrolidin-1-ium-1-ylethanol chloride is sourced from PubChem (CID 23800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).