3-fluoro-2-methyl-3H-1,2-benzothiazole 1,1-dioxide

C8H8FNO2S — CID 174882947

IUPAC3-fluoro-2-methyl-3H-1,2-benzothiazole 1,1-dioxide
SMILESCN1C(F)c2ccccc2S1(=O)=O
InChIInChI=1S/C8H8FNO2S/c1-10-8(9)6-4-2-3-5-7(6)13(10,11)12/h2-5,8H,1H3
InChIKeyAMIQXEUZIIDVTJ-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.29
Rot. Bonds

About 3-fluoro-2-methyl-3H-1,2-benzothiazole 1,1-dioxide

3-fluoro-2-methyl-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 174882947) has the molecular formula C8H8FNO2S and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-fluoro-2-methyl-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-fluoro-2-methyl-3H-1,2-benzothiazole 1,1-dioxide
PubChem CID174882947
Molecular FormulaC8H8FNO2S
Molecular Weight201.22 g/mol
Exact Mass201.03
IUPAC Name3-fluoro-2-methyl-3H-1,2-benzothiazole 1,1-dioxide
SMILESCN1C(F)c2ccccc2S1(=O)=O
InChIInChI=1S/C8H8FNO2S/c1-10-8(9)6-4-2-3-5-7(6)13(10,11)12/h2-5,8H,1H3
InChIKeyAMIQXEUZIIDVTJ-UHFFFAOYSA-N
XLogP1.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-3H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-fluoro-2-methyl-3H-1,2-benzothiazole 1,1-dioxide (CID 174882947) is 3-fluoro-2-methyl-3H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-fluoro-2-methyl-3H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-fluoro-2-methyl-3H-1,2-benzothiazole 1,1-dioxide is CN1C(F)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-fluoro-2-methyl-3H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is AMIQXEUZIIDVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNO2S/c1-10-8(9)6-4-2-3-5-7(6)13(10,11)12/h2-5,8H,1H3.
What are the key properties of 3-fluoro-2-methyl-3H-1,2-benzothiazole 1,1-dioxide?
3-fluoro-2-methyl-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 201.22 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 174882947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).