2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile

C13H16N2O3S — CID 43581423

IUPAC2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C13H16N2O3S/c14-11-12-3-1-2-4-13(12)18-8-5-15-6-9-19(16,17)10-7-15/h1-4H,5-10H2
InChIKeyRWMIGUFJIPBXKX-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.67
Rot. Bonds4

About 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile

2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile (PubChem CID 43581423) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile
PubChem CID43581423
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C13H16N2O3S/c14-11-12-3-1-2-4-13(12)18-8-5-15-6-9-19(16,17)10-7-15/h1-4H,5-10H2
InChIKeyRWMIGUFJIPBXKX-UHFFFAOYSA-N
XLogP0.67
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile 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-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile?
The IUPAC name of 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile (CID 43581423) is 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile?
The canonical SMILES for 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile is N#Cc1ccccc1OCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile?
The InChIKey is RWMIGUFJIPBXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c14-11-12-3-1-2-4-13(12)18-8-5-15-6-9-19(16,17)10-7-15/h1-4H,5-10H2.
What are the key properties of 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile?
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile has a molecular weight of 280.35 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile is sourced from PubChem (CID 43581423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).