4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile

C13H16N2O3S — CID 43581422

IUPAC4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCN2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C13H16N2O3S/c14-11-12-1-3-13(4-2-12)18-8-5-15-6-9-19(16,17)10-7-15/h1-4H,5-10H2
InChIKeyXTMXTGWMOLPSPN-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.67
Rot. Bonds4

About 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile

4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile (PubChem CID 43581422) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile
PubChem CID43581422
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCN2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C13H16N2O3S/c14-11-12-1-3-13(4-2-12)18-8-5-15-6-9-19(16,17)10-7-15/h1-4H,5-10H2
InChIKeyXTMXTGWMOLPSPN-UHFFFAOYSA-N
XLogP0.67
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile
CID 43581427
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile
CID 9398842
8-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 54584815
4-(3-morpholin-4-ylpropoxy)benzonitrile
CID 2993836
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile
CID 901228
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline
CID 43581101
4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26667752
2-[4-[2-(4-cyanophenoxy)ethyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 36634426
4-[2-(4-hydroxy-4-methylazepan-1-yl)ethoxy]benzonitrile
CID 107404531
4-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethoxy]benzonitrile
CID 60543115
4-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethoxy]benzonitrile
CID 27206774

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile (CID 43581422) is 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile is N#Cc1ccc(OCCN2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile?
The InChIKey is XTMXTGWMOLPSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c14-11-12-1-3-13(4-2-12)18-8-5-15-6-9-19(16,17)10-7-15/h1-4H,5-10H2.
What are the key properties of 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile?
4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile has a molecular weight of 280.35 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile is sourced from PubChem (CID 43581422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).