7-methyl-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C11H14N2O2S2 — CID 53239036

IUPAC7-methyl-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1ccc2c(c1)S(=O)(=O)N=C(SC(C)C)N2
InChIInChI=1S/C11H14N2O2S2/c1-7(2)16-11-12-9-5-4-8(3)6-10(9)17(14,15)13-11/h4-7H,1-3H3,(H,12,13)
InChIKeyNISURJJOXRFLTF-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.61
Rot. Bonds1

About 7-methyl-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

7-methyl-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 53239036) has the molecular formula C11H14N2O2S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is 7-methyl-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-methyl-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID53239036
Molecular FormulaC11H14N2O2S2
Molecular Weight270.38 g/mol
Exact Mass270.05
IUPAC Name7-methyl-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1ccc2c(c1)S(=O)(=O)N=C(SC(C)C)N2
InChIInChI=1S/C11H14N2O2S2/c1-7(2)16-11-12-9-5-4-8(3)6-10(9)17(14,15)13-11/h4-7H,1-3H3,(H,12,13)
InChIKeyNISURJJOXRFLTF-UHFFFAOYSA-N
XLogP2.61
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-methyl-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 53239036) is 7-methyl-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-methyl-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-methyl-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is Cc1ccc2c(c1)S(=O)(=O)N=C(SC(C)C)N2.
What is the InChIKey of 7-methyl-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is NISURJJOXRFLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S2/c1-7(2)16-11-12-9-5-4-8(3)6-10(9)17(14,15)13-11/h4-7H,1-3H3,(H,12,13).
What are the key properties of 7-methyl-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-methyl-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 270.38 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 53239036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).