3-(2-methylpropyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide

C10H14N2O2S — CID 59120401

IUPAC3-(2-methylpropyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCC(C)CN1c2ccccc2NS1(=O)=O
InChIInChI=1S/C10H14N2O2S/c1-8(2)7-12-10-6-4-3-5-9(10)11-15(12,13)14/h3-6,8,11H,7H2,1-2H3
InChIKeyVYYPFGYMFHDYAO-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.82
Rot. Bonds2

About 3-(2-methylpropyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide

3-(2-methylpropyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 59120401) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name3-(2-methylpropyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID59120401
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name3-(2-methylpropyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCC(C)CN1c2ccccc2NS1(=O)=O
InChIInChI=1S/C10H14N2O2S/c1-8(2)7-12-10-6-4-3-5-9(10)11-15(12,13)14/h3-6,8,11H,7H2,1-2H3
InChIKeyVYYPFGYMFHDYAO-UHFFFAOYSA-N
XLogP1.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 3-(2-methylpropyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 59120401) is 3-(2-methylpropyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 3-(2-methylpropyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 3-(2-methylpropyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide is CC(C)CN1c2ccccc2NS1(=O)=O.
What is the InChIKey of 3-(2-methylpropyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is VYYPFGYMFHDYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-8(2)7-12-10-6-4-3-5-9(10)11-15(12,13)14/h3-6,8,11H,7H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
3-(2-methylpropyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 226.30 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 59120401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).