3-(5-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile

C12H13FN2O2S — CID 84640708

IUPAC3-(5-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile
SMILESCN1c2c(F)cccc2S(=O)(=O)CC1CCC#N
InChIInChI=1S/C12H13FN2O2S/c1-15-9(4-3-7-14)8-18(16,17)11-6-2-5-10(13)12(11)15/h2,5-6,9H,3-4,8H2,1H3
InChIKeyIOBBHICHOGKGTF-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.72
Rot. Bonds2

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

3-(5-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile (PubChem CID 84640708) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-(5-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(5-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile
PubChem CID84640708
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name3-(5-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile
SMILESCN1c2c(F)cccc2S(=O)(=O)CC1CCC#N
InChIInChI=1S/C12H13FN2O2S/c1-15-9(4-3-7-14)8-18(16,17)11-6-2-5-10(13)12(11)15/h2,5-6,9H,3-4,8H2,1H3
InChIKeyIOBBHICHOGKGTF-UHFFFAOYSA-N
XLogP1.72
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile?
The IUPAC name of 3-(5-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile (CID 84640708) is 3-(5-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile.
What is the SMILES notation for 3-(5-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile?
The canonical SMILES for 3-(5-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile is CN1c2c(F)cccc2S(=O)(=O)CC1CCC#N.
What is the InChIKey of 3-(5-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile?
The InChIKey is IOBBHICHOGKGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c1-15-9(4-3-7-14)8-18(16,17)11-6-2-5-10(13)12(11)15/h2,5-6,9H,3-4,8H2,1H3.
What are the key properties of 3-(5-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile?
3-(5-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile has a molecular weight of 268.31 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile is sourced from PubChem (CID 84640708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).