4-butyl-6-methyl-1λ6,2,4-benzothiadiazine 1,1-dioxide

C12H16N2O2S — CID 22588801

IUPAC4-butyl-6-methyl-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCCN1C=NS(=O)(=O)c2ccc(C)cc21
InChIInChI=1S/C12H16N2O2S/c1-3-4-7-14-9-13-17(15,16)12-6-5-10(2)8-11(12)14/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyYJXMIGQRLVBTAC-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.33
Rot. Bonds3

About 4-butyl-6-methyl-1λ6,2,4-benzothiadiazine 1,1-dioxide

4-butyl-6-methyl-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 22588801) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-butyl-6-methyl-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name4-butyl-6-methyl-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID22588801
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4-butyl-6-methyl-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCCN1C=NS(=O)(=O)c2ccc(C)cc21
InChIInChI=1S/C12H16N2O2S/c1-3-4-7-14-9-13-17(15,16)12-6-5-10(2)8-11(12)14/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyYJXMIGQRLVBTAC-UHFFFAOYSA-N
XLogP2.33
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-6-methyl-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 4-butyl-6-methyl-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 22588801) is 4-butyl-6-methyl-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 4-butyl-6-methyl-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 4-butyl-6-methyl-1λ6,2,4-benzothiadiazine 1,1-dioxide is CCCCN1C=NS(=O)(=O)c2ccc(C)cc21.
What is the InChIKey of 4-butyl-6-methyl-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is YJXMIGQRLVBTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-3-4-7-14-9-13-17(15,16)12-6-5-10(2)8-11(12)14/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 4-butyl-6-methyl-1λ6,2,4-benzothiadiazine 1,1-dioxide?
4-butyl-6-methyl-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 252.34 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-methyl-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 22588801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).