1-(1-benzothiophen-3-ylmethyl)piperidin-1-ium

C14H18NS+ — CID 6948573

IUPAC1-(1-benzothiophen-3-ylmethyl)piperidin-1-ium
SMILESc1ccc2c(C[NH+]3CCCCC3)csc2c1
InChIInChI=1S/C14H17NS/c1-4-8-15(9-5-1)10-12-11-16-14-7-3-2-6-13(12)14/h2-3,6-7,11H,1,4-5,8-10H2/p+1
InChIKeyJKRKLHWYSPAZAT-UHFFFAOYSA-O
MW232.37 g/mol
LogP2.47
Rot. Bonds2

About 1-(1-benzothiophen-3-ylmethyl)piperidin-1-ium

1-(1-benzothiophen-3-ylmethyl)piperidin-1-ium (PubChem CID 6948573) has the molecular formula C14H18NS+ and a molecular weight of 232.37 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)piperidin-1-ium.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)piperidin-1-ium
PubChem CID6948573
Molecular FormulaC14H18NS+
Molecular Weight232.37 g/mol
Exact Mass232.12
IUPAC Name1-(1-benzothiophen-3-ylmethyl)piperidin-1-ium
SMILESc1ccc2c(C[NH+]3CCCCC3)csc2c1
InChIInChI=1S/C14H17NS/c1-4-8-15(9-5-1)10-12-11-16-14-7-3-2-6-13(12)14/h2-3,6-7,11H,1,4-5,8-10H2/p+1
InChIKeyJKRKLHWYSPAZAT-UHFFFAOYSA-O
XLogP2.47
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)piperidin-1-ium?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)piperidin-1-ium (CID 6948573) is 1-(1-benzothiophen-3-ylmethyl)piperidin-1-ium.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)piperidin-1-ium?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)piperidin-1-ium is c1ccc2c(C[NH+]3CCCCC3)csc2c1.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)piperidin-1-ium?
The InChIKey is JKRKLHWYSPAZAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17NS/c1-4-8-15(9-5-1)10-12-11-16-14-7-3-2-6-13(12)14/h2-3,6-7,11H,1,4-5,8-10H2/p+1.
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)piperidin-1-ium?
1-(1-benzothiophen-3-ylmethyl)piperidin-1-ium has a molecular weight of 232.37 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)piperidin-1-ium is sourced from PubChem (CID 6948573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).