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

C10H14N2O2S — CID 117015554

IUPAC1-methyl-3,4,5,6-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide
SMILESCN1c2ccccc2NCCCS1(=O)=O
InChIInChI=1S/C10H14N2O2S/c1-12-10-6-3-2-5-9(10)11-7-4-8-15(12,13)14/h2-3,5-6,11H,4,7-8H2,1H3
InChIKeyWFMRJINIIXJAMK-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.27
Rot. Bonds

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

1-methyl-3,4,5,6-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide (PubChem CID 117015554) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-methyl-3,4,5,6-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide.

Molecular Properties

Compound Name1-methyl-3,4,5,6-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide
PubChem CID117015554
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name1-methyl-3,4,5,6-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide
SMILESCN1c2ccccc2NCCCS1(=O)=O
InChIInChI=1S/C10H14N2O2S/c1-12-10-6-3-2-5-9(10)11-7-4-8-15(12,13)14/h2-3,5-6,11H,4,7-8H2,1H3
InChIKeyWFMRJINIIXJAMK-UHFFFAOYSA-N
XLogP1.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,4,5,6-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide?
The IUPAC name of 1-methyl-3,4,5,6-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide (CID 117015554) is 1-methyl-3,4,5,6-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide.
What is the SMILES notation for 1-methyl-3,4,5,6-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide?
The canonical SMILES for 1-methyl-3,4,5,6-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide is CN1c2ccccc2NCCCS1(=O)=O.
What is the InChIKey of 1-methyl-3,4,5,6-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide?
The InChIKey is WFMRJINIIXJAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-12-10-6-3-2-5-9(10)11-7-4-8-15(12,13)14/h2-3,5-6,11H,4,7-8H2,1H3.
What are the key properties of 1-methyl-3,4,5,6-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide?
1-methyl-3,4,5,6-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide has a molecular weight of 226.30 g/mol, XLogP of 1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,4,5,6-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide is sourced from PubChem (CID 117015554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).