7-fluoro-4-methyl-3-methylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide

C9H9FN2O2S2 — CID 26598992

IUPAC7-fluoro-4-methyl-3-methylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCSC1=NS(=O)(=O)c2cc(F)ccc2N1C
InChIInChI=1S/C9H9FN2O2S2/c1-12-7-4-3-6(10)5-8(7)16(13,14)11-9(12)15-2/h3-5H,1-2H3
InChIKeyKLVGRUVHFBYSLC-UHFFFAOYSA-N
MW260.31 g/mol
LogP1.68
Rot. Bonds

About 7-fluoro-4-methyl-3-methylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide

7-fluoro-4-methyl-3-methylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 26598992) has the molecular formula C9H9FN2O2S2 and a molecular weight of 260.31 g/mol. Its IUPAC name is 7-fluoro-4-methyl-3-methylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-fluoro-4-methyl-3-methylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID26598992
Molecular FormulaC9H9FN2O2S2
Molecular Weight260.31 g/mol
Exact Mass260.01
IUPAC Name7-fluoro-4-methyl-3-methylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCSC1=NS(=O)(=O)c2cc(F)ccc2N1C
InChIInChI=1S/C9H9FN2O2S2/c1-12-7-4-3-6(10)5-8(7)16(13,14)11-9(12)15-2/h3-5H,1-2H3
InChIKeyKLVGRUVHFBYSLC-UHFFFAOYSA-N
XLogP1.68
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-methyl-3-methylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-fluoro-4-methyl-3-methylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 26598992) is 7-fluoro-4-methyl-3-methylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-fluoro-4-methyl-3-methylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-fluoro-4-methyl-3-methylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide is CSC1=NS(=O)(=O)c2cc(F)ccc2N1C.
What is the InChIKey of 7-fluoro-4-methyl-3-methylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is KLVGRUVHFBYSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O2S2/c1-12-7-4-3-6(10)5-8(7)16(13,14)11-9(12)15-2/h3-5H,1-2H3.
What are the key properties of 7-fluoro-4-methyl-3-methylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-fluoro-4-methyl-3-methylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 260.31 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-methyl-3-methylsulfanyl-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 26598992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).