3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyaniline

C11H16N2O3S — CID 80731185

IUPAC3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyaniline
SMILESCOc1cc(N)cc(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C11H16N2O3S/c1-16-11-7-9(12)6-10(8-11)13-2-4-17(14,15)5-3-13/h6-8H,2-5,12H2,1H3
InChIKeyGHVLZRAWHLFKEB-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.51
Rot. Bonds2

About 3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyaniline

3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyaniline (PubChem CID 80731185) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyaniline.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyaniline
PubChem CID80731185
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyaniline
SMILESCOc1cc(N)cc(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C11H16N2O3S/c1-16-11-7-9(12)6-10(8-11)13-2-4-17(14,15)5-3-13/h6-8H,2-5,12H2,1H3
InChIKeyGHVLZRAWHLFKEB-UHFFFAOYSA-N
XLogP0.51
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(azepan-1-yl)-5-methoxyaniline
CID 80725876
3-methoxy-5-(4-phenylpiperazin-1-yl)aniline
CID 80726785
3-(4-ethyl-4-methylpiperidin-1-yl)-5-methoxyaniline
CID 80735338
3-methoxy-5-(1,4-oxazepan-4-yl)aniline
CID 80735841
1-(3-amino-5-methoxyphenyl)-4-methylazepan-4-ol
CID 107403724
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline
CID 107453075
3-methoxy-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
CID 80734647
5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylaniline
CID 43164169
3-methoxy-5-[3-(methoxymethyl)pyrrolidin-1-yl]aniline
CID 80735368
3-methoxy-5-(2-methylmorpholin-4-yl)aniline
CID 80726541
1-(3-amino-5-methoxyphenyl)piperidine-3-carboxamide
CID 80726633
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-methoxyaniline
CID 80737825

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyaniline?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyaniline (CID 80731185) is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyaniline.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyaniline?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyaniline is COc1cc(N)cc(N2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyaniline?
The InChIKey is GHVLZRAWHLFKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-16-11-7-9(12)6-10(8-11)13-2-4-17(14,15)5-3-13/h6-8H,2-5,12H2,1H3.
What are the key properties of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyaniline?
3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyaniline has a molecular weight of 256.33 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyaniline is sourced from PubChem (CID 80731185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).