N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

C10H19ClN2O2S — CID 71692707

IUPACN-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCl.O=S1(=O)CCC(NC2=NCCCCC2)C1
InChIInChI=1S/C10H18N2O2S.ClH/c13-15(14)7-5-9(8-15)12-10-4-2-1-3-6-11-10;/h9H,1-8H2,(H,11,12);1H
InChIKeyGKCQWRWWDOEYJB-UHFFFAOYSA-N
MW266.79 g/mol
LogP1.16
Rot. Bonds1

About N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (PubChem CID 71692707) has the molecular formula C10H19ClN2O2S and a molecular weight of 266.79 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
PubChem CID71692707
Molecular FormulaC10H19ClN2O2S
Molecular Weight266.79 g/mol
Exact Mass266.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCl.O=S1(=O)CCC(NC2=NCCCCC2)C1
InChIInChI=1S/C10H18N2O2S.ClH/c13-15(14)7-5-9(8-15)12-10-4-2-1-3-6-11-10;/h9H,1-8H2,(H,11,12);1H
InChIKeyGKCQWRWWDOEYJB-UHFFFAOYSA-N
XLogP1.16
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.79
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (CID 71692707) is N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is Cl.O=S1(=O)CCC(NC2=NCCCCC2)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The InChIKey is GKCQWRWWDOEYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S.ClH/c13-15(14)7-5-9(8-15)12-10-4-2-1-3-6-11-10;/h9H,1-8H2,(H,11,12);1H.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride has a molecular weight of 266.79 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is sourced from PubChem (CID 71692707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).