8-fluoro-6-(3-methylbutoxy)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide

C13H18FNO3S — CID 170121614

IUPAC8-fluoro-6-(3-methylbutoxy)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide
SMILESCC(C)CCOc1cc(F)c2c(c1)CCNS2(=O)=O
InChIInChI=1S/C13H18FNO3S/c1-9(2)4-6-18-11-7-10-3-5-15-19(16,17)13(10)12(14)8-11/h7-9,15H,3-6H2,1-2H3
InChIKeyQOKIXKRJJFGARY-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.09
Rot. Bonds4

About 8-fluoro-6-(3-methylbutoxy)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide

8-fluoro-6-(3-methylbutoxy)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide (PubChem CID 170121614) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is 8-fluoro-6-(3-methylbutoxy)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name8-fluoro-6-(3-methylbutoxy)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide
PubChem CID170121614
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name8-fluoro-6-(3-methylbutoxy)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide
SMILESCC(C)CCOc1cc(F)c2c(c1)CCNS2(=O)=O
InChIInChI=1S/C13H18FNO3S/c1-9(2)4-6-18-11-7-10-3-5-15-19(16,17)13(10)12(14)8-11/h7-9,15H,3-6H2,1-2H3
InChIKeyQOKIXKRJJFGARY-UHFFFAOYSA-N
XLogP2.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-fluoro-6-(3-methylbutoxy)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-(3-methylbutoxy)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide?
The IUPAC name of 8-fluoro-6-(3-methylbutoxy)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide (CID 170121614) is 8-fluoro-6-(3-methylbutoxy)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide.
What is the SMILES notation for 8-fluoro-6-(3-methylbutoxy)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide?
The canonical SMILES for 8-fluoro-6-(3-methylbutoxy)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide is CC(C)CCOc1cc(F)c2c(c1)CCNS2(=O)=O.
What is the InChIKey of 8-fluoro-6-(3-methylbutoxy)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide?
The InChIKey is QOKIXKRJJFGARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-9(2)4-6-18-11-7-10-3-5-15-19(16,17)13(10)12(14)8-11/h7-9,15H,3-6H2,1-2H3.
What are the key properties of 8-fluoro-6-(3-methylbutoxy)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide?
8-fluoro-6-(3-methylbutoxy)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide has a molecular weight of 287.36 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-(3-methylbutoxy)-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide is sourced from PubChem (CID 170121614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).