5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile

C11H11FN2OS — CID 63667343

IUPAC5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile
SMILESN#Cc1cc(F)ccc1N1CCS(=O)CC1
InChIInChI=1S/C11H11FN2OS/c12-10-1-2-11(9(7-10)8-13)14-3-5-16(15)6-4-14/h1-2,7H,3-6H2
InChIKeyPYQJVIYSNIQHKC-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.27
Rot. Bonds1

About 5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile

5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile (PubChem CID 63667343) has the molecular formula C11H11FN2OS and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile
PubChem CID63667343
Molecular FormulaC11H11FN2OS
Molecular Weight238.29 g/mol
Exact Mass238.06
IUPAC Name5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile
SMILESN#Cc1cc(F)ccc1N1CCS(=O)CC1
InChIInChI=1S/C11H11FN2OS/c12-10-1-2-11(9(7-10)8-13)14-3-5-16(15)6-4-14/h1-2,7H,3-6H2
InChIKeyPYQJVIYSNIQHKC-UHFFFAOYSA-N
XLogP1.27
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
5-fluoro-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 63668522
1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanone
CID 54976767
(1R)-1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanamine
CID 63368739
2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
methyl 1-(2-cyano-4-fluorophenyl)piperidine-4-carboxylate
CID 63673144
5-fluoro-2-[4-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 63978241
2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid
CID 63672554
2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile
CID 133355102
5-fluoro-2-(6-fluoro-2,3-dihydroindol-1-yl)benzonitrile
CID 103495541
2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-fluorobenzonitrile
CID 82015611
5-fluoro-2-[5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]benzonitrile
CID 166839675

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile?
The IUPAC name of 5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile (CID 63667343) is 5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile?
The canonical SMILES for 5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile is N#Cc1cc(F)ccc1N1CCS(=O)CC1.
What is the InChIKey of 5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile?
The InChIKey is PYQJVIYSNIQHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2OS/c12-10-1-2-11(9(7-10)8-13)14-3-5-16(15)6-4-14/h1-2,7H,3-6H2.
What are the key properties of 5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile?
5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile has a molecular weight of 238.29 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile is sourced from PubChem (CID 63667343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).