7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C14H20N2O2S2 — CID 94948248

IUPAC7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCc1ccc2c(c1)S(=O)(=O)N=C(SCCC(C)C)N2
InChIInChI=1S/C14H20N2O2S2/c1-4-11-5-6-12-13(9-11)20(17,18)16-14(15-12)19-8-7-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,15,16)
InChIKeyREJIBKNOHYEHBO-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.50
Rot. Bonds4

About 7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 94948248) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID94948248
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCc1ccc2c(c1)S(=O)(=O)N=C(SCCC(C)C)N2
InChIInChI=1S/C14H20N2O2S2/c1-4-11-5-6-12-13(9-11)20(17,18)16-14(15-12)19-8-7-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,15,16)
InChIKeyREJIBKNOHYEHBO-UHFFFAOYSA-N
XLogP3.50
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-ethyl-3-ethylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213720
7-ethyl-3-(methoxymethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213756
2-[(7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]butanoic acid
CID 82213645
3-butylsulfanyl-7-methoxy-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213681
3-(2,2-dimethoxyethylsulfanyl)-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948865
3-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propan-1-ol
CID 94948869
(2R)-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-2-methylpropanoic acid
CID 10968594
7-tert-butyl-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948232
7-fluoro-3-prop-2-ynylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213848
3-[(4-bromophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 22584887
3-(2,2-dimethoxyethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213817
7-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-thione
CID 82213862

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 94948248) is 7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CCc1ccc2c(c1)S(=O)(=O)N=C(SCCC(C)C)N2.
What is the InChIKey of 7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is REJIBKNOHYEHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-4-11-5-6-12-13(9-11)20(17,18)16-14(15-12)19-8-7-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,15,16).
What are the key properties of 7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 312.46 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-(3-methylbutylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 94948248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).