2-(6-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile

C11H11FN2O2S — CID 84635177

IUPAC2-(6-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile
SMILESCN1c2cc(F)ccc2S(=O)(=O)CC1CC#N
InChIInChI=1S/C11H11FN2O2S/c1-14-9(4-5-13)7-17(15,16)11-3-2-8(12)6-10(11)14/h2-3,6,9H,4,7H2,1H3
InChIKeyWNCCNKPXMKQONF-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.33
Rot. Bonds1

About 2-(6-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile

2-(6-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile (PubChem CID 84635177) has the molecular formula C11H11FN2O2S and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-(6-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile
PubChem CID84635177
Molecular FormulaC11H11FN2O2S
Molecular Weight254.29 g/mol
Exact Mass254.05
IUPAC Name2-(6-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile
SMILESCN1c2cc(F)ccc2S(=O)(=O)CC1CC#N
InChIInChI=1S/C11H11FN2O2S/c1-14-9(4-5-13)7-17(15,16)11-3-2-8(12)6-10(11)14/h2-3,6,9H,4,7H2,1H3
InChIKeyWNCCNKPXMKQONF-UHFFFAOYSA-N
XLogP1.33
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,5,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile
CID 84639504
3-(5-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile
CID 84640708
7-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid
CID 84637578
(3S)-5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 178102614
(3R)-5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 178102406
2-(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile
CID 84628383
7-ethyl-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carbonitrile
CID 84633784
2-(6-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine
CID 84637053
2-cyano-N-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 168520629
6-fluoro-4-(4-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
CID 53125341
2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117202013
2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
CID 117201991

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile?
The IUPAC name of 2-(6-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile (CID 84635177) is 2-(6-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile.
What is the SMILES notation for 2-(6-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile?
The canonical SMILES for 2-(6-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile is CN1c2cc(F)ccc2S(=O)(=O)CC1CC#N.
What is the InChIKey of 2-(6-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile?
The InChIKey is WNCCNKPXMKQONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2S/c1-14-9(4-5-13)7-17(15,16)11-3-2-8(12)6-10(11)14/h2-3,6,9H,4,7H2,1H3.
What are the key properties of 2-(6-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile?
2-(6-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile has a molecular weight of 254.29 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile is sourced from PubChem (CID 84635177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).