4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-ol

C9H11FN2O3S — CID 57423888

IUPAC4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-ol
SMILESO=S1(=O)NCN(CCF)c2ccc(O)cc21
InChIInChI=1S/C9H11FN2O3S/c10-3-4-12-6-11-16(14,15)9-5-7(13)1-2-8(9)12/h1-2,5,11,13H,3-4,6H2
InChIKeyVXPRZIINNMWQBQ-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.42
Rot. Bonds2

About 4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-ol

4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-ol (PubChem CID 57423888) has the molecular formula C9H11FN2O3S and a molecular weight of 246.26 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-ol.

Molecular Properties

Compound Name4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-ol
PubChem CID57423888
Molecular FormulaC9H11FN2O3S
Molecular Weight246.26 g/mol
Exact Mass246.05
IUPAC Name4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-ol
SMILESO=S1(=O)NCN(CCF)c2ccc(O)cc21
InChIInChI=1S/C9H11FN2O3S/c10-3-4-12-6-11-16(14,15)9-5-7(13)1-2-8(9)12/h1-2,5,11,13H,3-4,6H2
InChIKeyVXPRZIINNMWQBQ-UHFFFAOYSA-N
XLogP0.42
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-ol?
The IUPAC name of 4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-ol (CID 57423888) is 4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-ol.
What is the SMILES notation for 4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-ol?
The canonical SMILES for 4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-ol is O=S1(=O)NCN(CCF)c2ccc(O)cc21.
What is the InChIKey of 4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-ol?
The InChIKey is VXPRZIINNMWQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O3S/c10-3-4-12-6-11-16(14,15)9-5-7(13)1-2-8(9)12/h1-2,5,11,13H,3-4,6H2.
What are the key properties of 4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-ol?
4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-ol has a molecular weight of 246.26 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-ol is sourced from PubChem (CID 57423888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).