2-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanamine

C8H18N2O2S — CID 155393369

IUPAC2-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanamine
SMILESCC1CN(CCN)CCS(=O)(=O)C1
InChIInChI=1S/C8H18N2O2S/c1-8-6-10(3-2-9)4-5-13(11,12)7-8/h8H,2-7,9H2,1H3
InChIKeyAYDRJJQSGOKVGD-UHFFFAOYSA-N
MW206.31 g/mol
LogP-0.69
Rot. Bonds2

About 2-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanamine

2-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanamine (PubChem CID 155393369) has the molecular formula C8H18N2O2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanamine.

Molecular Properties

Compound Name2-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanamine
PubChem CID155393369
Molecular FormulaC8H18N2O2S
Molecular Weight206.31 g/mol
Exact Mass206.11
IUPAC Name2-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanamine
SMILESCC1CN(CCN)CCS(=O)(=O)C1
InChIInChI=1S/C8H18N2O2S/c1-8-6-10(3-2-9)4-5-13(11,12)7-8/h8H,2-7,9H2,1H3
InChIKeyAYDRJJQSGOKVGD-UHFFFAOYSA-N
XLogP-0.69
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanamine 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 2-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanamine?
The IUPAC name of 2-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanamine (CID 155393369) is 2-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanamine.
What is the SMILES notation for 2-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanamine?
The canonical SMILES for 2-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanamine is CC1CN(CCN)CCS(=O)(=O)C1.
What is the InChIKey of 2-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanamine?
The InChIKey is AYDRJJQSGOKVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S/c1-8-6-10(3-2-9)4-5-13(11,12)7-8/h8H,2-7,9H2,1H3.
What are the key properties of 2-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanamine?
2-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanamine has a molecular weight of 206.31 g/mol, XLogP of -0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanamine is sourced from PubChem (CID 155393369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).