4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-en-1-amine

C8H16N2O2S — CID 71236996

IUPAC4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-en-1-amine
SMILESNCC=CCN1CCS(=O)(=O)CC1
InChIInChI=1S/C8H16N2O2S/c9-3-1-2-4-10-5-7-13(11,12)8-6-10/h1-2H,3-9H2
InChIKeyBAKLQNOOQRFBJJ-UHFFFAOYSA-N
MW204.29 g/mol
LogP-0.77
Rot. Bonds3

About 4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-en-1-amine

4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-en-1-amine (PubChem CID 71236996) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-en-1-amine.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-en-1-amine
PubChem CID71236996
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Name4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-en-1-amine
SMILESNCC=CCN1CCS(=O)(=O)CC1
InChIInChI=1S/C8H16N2O2S/c9-3-1-2-4-10-5-7-13(11,12)8-6-10/h1-2H,3-9H2
InChIKeyBAKLQNOOQRFBJJ-UHFFFAOYSA-N
XLogP-0.77
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-en-1-amine 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 4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-en-1-amine?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-en-1-amine (CID 71236996) is 4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-en-1-amine.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-en-1-amine?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-en-1-amine is NCC=CCN1CCS(=O)(=O)CC1.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-en-1-amine?
The InChIKey is BAKLQNOOQRFBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S/c9-3-1-2-4-10-5-7-13(11,12)8-6-10/h1-2H,3-9H2.
What are the key properties of 4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-en-1-amine?
4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-en-1-amine has a molecular weight of 204.29 g/mol, XLogP of -0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-en-1-amine is sourced from PubChem (CID 71236996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).