2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile

C10H9ClN2O2S — CID 84636342

IUPAC2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile
SMILESN#CCC1CS(=O)(=O)c2cccc(Cl)c2N1
InChIInChI=1S/C10H9ClN2O2S/c11-8-2-1-3-9-10(8)13-7(4-5-12)6-16(9,14)15/h1-3,7,13H,4,6H2
InChIKeyWXQKZFIXLFDVKY-UHFFFAOYSA-N
MW256.71 g/mol
LogP1.82
Rot. Bonds1

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

2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile (PubChem CID 84636342) has the molecular formula C10H9ClN2O2S and a molecular weight of 256.71 g/mol. Its IUPAC name is 2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile
PubChem CID84636342
Molecular FormulaC10H9ClN2O2S
Molecular Weight256.71 g/mol
Exact Mass256.01
IUPAC Name2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile
SMILESN#CCC1CS(=O)(=O)c2cccc(Cl)c2N1
InChIInChI=1S/C10H9ClN2O2S/c11-8-2-1-3-9-10(8)13-7(4-5-12)6-16(9,14)15/h1-3,7,13H,4,6H2
InChIKeyWXQKZFIXLFDVKY-UHFFFAOYSA-N
XLogP1.82
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-ethyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84632115
2-(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile
CID 84628383
2-(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile
CID 84628370
(5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine
CID 84625983
3-ethyl-5-fluoro-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84625811
5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carbonitrile
CID 84625027
3-(5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid
CID 84646458
3-tert-butyl-5-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84634983
(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine
CID 84621691
5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid
CID 84629996
2-(1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)acetonitrile
CID 6624322
2-(7-chloro-2,3-dihydro-1H-indol-2-yl)acetaldehyde
CID 112711575

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile?
The IUPAC name of 2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile (CID 84636342) is 2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile.
What is the SMILES notation for 2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile?
The canonical SMILES for 2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile is N#CCC1CS(=O)(=O)c2cccc(Cl)c2N1.
What is the InChIKey of 2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile?
The InChIKey is WXQKZFIXLFDVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2S/c11-8-2-1-3-9-10(8)13-7(4-5-12)6-16(9,14)15/h1-3,7,13H,4,6H2.
What are the key properties of 2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile?
2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile has a molecular weight of 256.71 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile is sourced from PubChem (CID 84636342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).