(5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine

C9H11FN2O2S — CID 84625983

IUPAC(5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine
SMILESNCC1CS(=O)(=O)c2cccc(F)c2N1
InChIInChI=1S/C9H11FN2O2S/c10-7-2-1-3-8-9(7)12-6(4-11)5-15(8,13)14/h1-3,6,12H,4-5,11H2
InChIKeyQTLBSMXESCDJLY-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.35
Rot. Bonds1

About (5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine

(5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine (PubChem CID 84625983) has the molecular formula C9H11FN2O2S and a molecular weight of 230.26 g/mol. Its IUPAC name is (5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine.

Molecular Properties

Compound Name(5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine
PubChem CID84625983
Molecular FormulaC9H11FN2O2S
Molecular Weight230.26 g/mol
Exact Mass230.05
IUPAC Name(5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine
SMILESNCC1CS(=O)(=O)c2cccc(F)c2N1
InChIInChI=1S/C9H11FN2O2S/c10-7-2-1-3-8-9(7)12-6(4-11)5-15(8,13)14/h1-3,6,12H,4-5,11H2
InChIKeyQTLBSMXESCDJLY-UHFFFAOYSA-N
XLogP0.35
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-5-fluoro-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84625811
(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine
CID 84621691
5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carbonitrile
CID 84625027
5-chloro-3-ethyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84632115
(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine
CID 84629754
2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile
CID 84636342
2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol
CID 117199715
3-ethyl-7-fluoro-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84625806
6-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one
CID 115099527
5-fluoro-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
CID 84629652
1-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one
CID 117199722
1-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol
CID 117199739

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine?
The IUPAC name of (5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine (CID 84625983) is (5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine.
What is the SMILES notation for (5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine?
The canonical SMILES for (5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine is NCC1CS(=O)(=O)c2cccc(F)c2N1.
What is the InChIKey of (5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine?
The InChIKey is QTLBSMXESCDJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2S/c10-7-2-1-3-8-9(7)12-6(4-11)5-15(8,13)14/h1-3,6,12H,4-5,11H2.
What are the key properties of (5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine?
(5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine has a molecular weight of 230.26 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine is sourced from PubChem (CID 84625983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).