4,5,6,7-tetrahydro-1-benzothiophen-4-ylazanium chloride

C8H12ClNS — CID 11263958

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-4-ylazanium chloride
SMILES[Cl-].[NH3+]C1CCCc2sccc21
InChIInChI=1S/C8H11NS.ClH/c9-7-2-1-3-8-6(7)4-5-10-8;/h4-5,7H,1-3,9H2;1H
InChIKeyWCPDFGPBTYRCFY-UHFFFAOYSA-N
MW189.71 g/mol
LogP-1.63
Rot. Bonds

About 4,5,6,7-tetrahydro-1-benzothiophen-4-ylazanium chloride

4,5,6,7-tetrahydro-1-benzothiophen-4-ylazanium chloride (PubChem CID 11263958) has the molecular formula C8H12ClNS and a molecular weight of 189.71 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophen-4-ylazanium chloride.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophen-4-ylazanium chloride
PubChem CID11263958
Molecular FormulaC8H12ClNS
Molecular Weight189.71 g/mol
Exact Mass189.04
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-4-ylazanium chloride
SMILES[Cl-].[NH3+]C1CCCc2sccc21
InChIInChI=1S/C8H11NS.ClH/c9-7-2-1-3-8-6(7)4-5-10-8;/h4-5,7H,1-3,9H2;1H
InChIKeyWCPDFGPBTYRCFY-UHFFFAOYSA-N
XLogP-1.63
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.71
LogP ≤ 5-1.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-4-ylazanium chloride?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-4-ylazanium chloride (CID 11263958) is 4,5,6,7-tetrahydro-1-benzothiophen-4-ylazanium chloride.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophen-4-ylazanium chloride?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophen-4-ylazanium chloride is [Cl-].[NH3+]C1CCCc2sccc21.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-4-ylazanium chloride?
The InChIKey is WCPDFGPBTYRCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS.ClH/c9-7-2-1-3-8-6(7)4-5-10-8;/h4-5,7H,1-3,9H2;1H.
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-4-ylazanium chloride?
4,5,6,7-tetrahydro-1-benzothiophen-4-ylazanium chloride has a molecular weight of 189.71 g/mol, XLogP of -1.63, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophen-4-ylazanium chloride is sourced from PubChem (CID 11263958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).