3-(2,2-dimethoxyethylsulfanyl)-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C12H16N2O4S2 — CID 94948865

IUPAC3-(2,2-dimethoxyethylsulfanyl)-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCOC(CSC1=NS(=O)(=O)c2cc(C)ccc2N1)OC
InChIInChI=1S/C12H16N2O4S2/c1-8-4-5-9-10(6-8)20(15,16)14-12(13-9)19-7-11(17-2)18-3/h4-6,11H,7H2,1-3H3,(H,13,14)
InChIKeyZHOSETQOFYKNTK-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.82
Rot. Bonds4

About 3-(2,2-dimethoxyethylsulfanyl)-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-(2,2-dimethoxyethylsulfanyl)-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 94948865) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethylsulfanyl)-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-(2,2-dimethoxyethylsulfanyl)-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID94948865
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name3-(2,2-dimethoxyethylsulfanyl)-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCOC(CSC1=NS(=O)(=O)c2cc(C)ccc2N1)OC
InChIInChI=1S/C12H16N2O4S2/c1-8-4-5-9-10(6-8)20(15,16)14-12(13-9)19-7-11(17-2)18-3/h4-6,11H,7H2,1-3H3,(H,13,14)
InChIKeyZHOSETQOFYKNTK-UHFFFAOYSA-N
XLogP1.82
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-dimethoxyethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213817
3-butylsulfanyl-7-methoxy-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213681
3-chloro-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82081960
7-ethyl-3-(methoxymethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213756
7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948248
7-ethoxy-3-pentylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213688
3-[2-(dimethylamino)ethylsulfanyl]-N,N-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine
CID 82213830
3-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propan-1-ol
CID 94948869
N-(2,5-dimethylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 22588831
7-fluoro-3-prop-2-ynylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213848
N-(3,5-dimethylphenyl)-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 7386859
N,N-dimethyl-3-(2-methylprop-2-enylsulfanyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-amine
CID 94948858

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxyethylsulfanyl)-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-(2,2-dimethoxyethylsulfanyl)-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 94948865) is 3-(2,2-dimethoxyethylsulfanyl)-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-(2,2-dimethoxyethylsulfanyl)-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-(2,2-dimethoxyethylsulfanyl)-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is COC(CSC1=NS(=O)(=O)c2cc(C)ccc2N1)OC.
What is the InChIKey of 3-(2,2-dimethoxyethylsulfanyl)-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is ZHOSETQOFYKNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-8-4-5-9-10(6-8)20(15,16)14-12(13-9)19-7-11(17-2)18-3/h4-6,11H,7H2,1-3H3,(H,13,14).
What are the key properties of 3-(2,2-dimethoxyethylsulfanyl)-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-(2,2-dimethoxyethylsulfanyl)-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 316.40 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxyethylsulfanyl)-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 94948865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).