4-ethyl-1,2,3,6-tetrahydro-5λ6,1,4-benzothiadiazocine 5,5-dioxide

C11H16N2O2S — CID 117015711

IUPAC4-ethyl-1,2,3,6-tetrahydro-5λ6,1,4-benzothiadiazocine 5,5-dioxide
SMILESCCN1CCNc2ccccc2CS1(=O)=O
InChIInChI=1S/C11H16N2O2S/c1-2-13-8-7-12-11-6-4-3-5-10(11)9-16(13,14)15/h3-6,12H,2,7-9H2,1H3
InChIKeyBSILCHAFGHRBJF-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.26
Rot. Bonds1

About 4-ethyl-1,2,3,6-tetrahydro-5λ6,1,4-benzothiadiazocine 5,5-dioxide

4-ethyl-1,2,3,6-tetrahydro-5λ6,1,4-benzothiadiazocine 5,5-dioxide (PubChem CID 117015711) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 4-ethyl-1,2,3,6-tetrahydro-5λ6,1,4-benzothiadiazocine 5,5-dioxide.

Molecular Properties

Compound Name4-ethyl-1,2,3,6-tetrahydro-5λ6,1,4-benzothiadiazocine 5,5-dioxide
PubChem CID117015711
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name4-ethyl-1,2,3,6-tetrahydro-5λ6,1,4-benzothiadiazocine 5,5-dioxide
SMILESCCN1CCNc2ccccc2CS1(=O)=O
InChIInChI=1S/C11H16N2O2S/c1-2-13-8-7-12-11-6-4-3-5-10(11)9-16(13,14)15/h3-6,12H,2,7-9H2,1H3
InChIKeyBSILCHAFGHRBJF-UHFFFAOYSA-N
XLogP1.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-ethyl-1,2,3,6-tetrahydro-5λ6,1,4-benzothiadiazocine 5,5-dioxide with MolForge

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

Launch Full Analysis

Related Compounds

4-ethyl-2,3-dihydro-1H-quinoxaline
CID 3056887
1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide;hydrochloride
CID 72942385
2-(2-methylpropyl)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 117015608
4-propyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine
CID 117016074
5-ethyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one
CID 134786768
2,3-dihydro-1H-indole;ethanamine
CID 23296774
1,3-dihydro-2,1-benzothiazole 2,2-dioxide;ethane
CID 54266090
2-propyl-1-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)pentan-1-one
CID 6625214
4-tert-butyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine
CID 117016096
1-methyl-3,4,5,6-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide
CID 117015554
2,3-dihydro-1H-indole;N-methylformamide;propane
CID 170578965
2,3-dihydro-1H-indole;heptan-4-one
CID 174749146

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,2,3,6-tetrahydro-5λ6,1,4-benzothiadiazocine 5,5-dioxide?
The IUPAC name of 4-ethyl-1,2,3,6-tetrahydro-5λ6,1,4-benzothiadiazocine 5,5-dioxide (CID 117015711) is 4-ethyl-1,2,3,6-tetrahydro-5λ6,1,4-benzothiadiazocine 5,5-dioxide.
What is the SMILES notation for 4-ethyl-1,2,3,6-tetrahydro-5λ6,1,4-benzothiadiazocine 5,5-dioxide?
The canonical SMILES for 4-ethyl-1,2,3,6-tetrahydro-5λ6,1,4-benzothiadiazocine 5,5-dioxide is CCN1CCNc2ccccc2CS1(=O)=O.
What is the InChIKey of 4-ethyl-1,2,3,6-tetrahydro-5λ6,1,4-benzothiadiazocine 5,5-dioxide?
The InChIKey is BSILCHAFGHRBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-2-13-8-7-12-11-6-4-3-5-10(11)9-16(13,14)15/h3-6,12H,2,7-9H2,1H3.
What are the key properties of 4-ethyl-1,2,3,6-tetrahydro-5λ6,1,4-benzothiadiazocine 5,5-dioxide?
4-ethyl-1,2,3,6-tetrahydro-5λ6,1,4-benzothiadiazocine 5,5-dioxide has a molecular weight of 240.33 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,2,3,6-tetrahydro-5λ6,1,4-benzothiadiazocine 5,5-dioxide is sourced from PubChem (CID 117015711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).