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

C10H11BrN2O2S2 — CID 53239035

IUPAC7-bromo-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(C)SC1=NS(=O)(=O)c2cc(Br)ccc2N1
InChIInChI=1S/C10H11BrN2O2S2/c1-6(2)16-10-12-8-4-3-7(11)5-9(8)17(14,15)13-10/h3-6H,1-2H3,(H,12,13)
InChIKeyMUBWPANOSBSYDT-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.06
Rot. Bonds1

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

7-bromo-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 53239035) has the molecular formula C10H11BrN2O2S2 and a molecular weight of 335.25 g/mol. Its IUPAC name is 7-bromo-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-bromo-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID53239035
Molecular FormulaC10H11BrN2O2S2
Molecular Weight335.25 g/mol
Exact Mass333.94
IUPAC Name7-bromo-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(C)SC1=NS(=O)(=O)c2cc(Br)ccc2N1
InChIInChI=1S/C10H11BrN2O2S2/c1-6(2)16-10-12-8-4-3-7(11)5-9(8)17(14,15)13-10/h3-6H,1-2H3,(H,12,13)
InChIKeyMUBWPANOSBSYDT-UHFFFAOYSA-N
XLogP3.06
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-bromo-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 53239035) is 7-bromo-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-bromo-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-bromo-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CC(C)SC1=NS(=O)(=O)c2cc(Br)ccc2N1.
What is the InChIKey of 7-bromo-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is MUBWPANOSBSYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2S2/c1-6(2)16-10-12-8-4-3-7(11)5-9(8)17(14,15)13-10/h3-6H,1-2H3,(H,12,13).
What are the key properties of 7-bromo-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-bromo-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 335.25 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-propan-2-ylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 53239035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).