4-amino-4,5,6,8-tetrahydrocyclohepta[b]thiophen-7-one;hydrochloride

C9H12ClNOS — CID 21319855

IUPAC4-amino-4,5,6,8-tetrahydrocyclohepta[b]thiophen-7-one;hydrochloride
SMILESCl.NC1CCC(=O)Cc2sccc21
InChIInChI=1S/C9H11NOS.ClH/c10-8-2-1-6(11)5-9-7(8)3-4-12-9;/h3-4,8H,1-2,5,10H2;1H
InChIKeyZEFVPLCVCQZKPJ-UHFFFAOYSA-N
MW217.72 g/mol
LogP2.08
Rot. Bonds

About 4-amino-4,5,6,8-tetrahydrocyclohepta[b]thiophen-7-one;hydrochloride

4-amino-4,5,6,8-tetrahydrocyclohepta[b]thiophen-7-one;hydrochloride (PubChem CID 21319855) has the molecular formula C9H12ClNOS and a molecular weight of 217.72 g/mol. Its IUPAC name is 4-amino-4,5,6,8-tetrahydrocyclohepta[b]thiophen-7-one;hydrochloride.

Molecular Properties

Compound Name4-amino-4,5,6,8-tetrahydrocyclohepta[b]thiophen-7-one;hydrochloride
PubChem CID21319855
Molecular FormulaC9H12ClNOS
Molecular Weight217.72 g/mol
Exact Mass217.03
IUPAC Name4-amino-4,5,6,8-tetrahydrocyclohepta[b]thiophen-7-one;hydrochloride
SMILESCl.NC1CCC(=O)Cc2sccc21
InChIInChI=1S/C9H11NOS.ClH/c10-8-2-1-6(11)5-9-7(8)3-4-12-9;/h3-4,8H,1-2,5,10H2;1H
InChIKeyZEFVPLCVCQZKPJ-UHFFFAOYSA-N
XLogP2.08
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4,5,6,8-tetrahydrocyclohepta[b]thiophen-7-one;hydrochloride?
The IUPAC name of 4-amino-4,5,6,8-tetrahydrocyclohepta[b]thiophen-7-one;hydrochloride (CID 21319855) is 4-amino-4,5,6,8-tetrahydrocyclohepta[b]thiophen-7-one;hydrochloride.
What is the SMILES notation for 4-amino-4,5,6,8-tetrahydrocyclohepta[b]thiophen-7-one;hydrochloride?
The canonical SMILES for 4-amino-4,5,6,8-tetrahydrocyclohepta[b]thiophen-7-one;hydrochloride is Cl.NC1CCC(=O)Cc2sccc21.
What is the InChIKey of 4-amino-4,5,6,8-tetrahydrocyclohepta[b]thiophen-7-one;hydrochloride?
The InChIKey is ZEFVPLCVCQZKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS.ClH/c10-8-2-1-6(11)5-9-7(8)3-4-12-9;/h3-4,8H,1-2,5,10H2;1H.
What are the key properties of 4-amino-4,5,6,8-tetrahydrocyclohepta[b]thiophen-7-one;hydrochloride?
4-amino-4,5,6,8-tetrahydrocyclohepta[b]thiophen-7-one;hydrochloride has a molecular weight of 217.72 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4,5,6,8-tetrahydrocyclohepta[b]thiophen-7-one;hydrochloride is sourced from PubChem (CID 21319855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).