3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline

C13H20N2O3S — CID 102882779

IUPAC3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline
SMILESCC1CS(=O)(=O)CCN1CCOc1cccc(N)c1
InChIInChI=1S/C13H20N2O3S/c1-11-10-19(16,17)8-6-15(11)5-7-18-13-4-2-3-12(14)9-13/h2-4,9,11H,5-8,10,14H2,1H3
InChIKeySSASFKALDCITTO-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.77
Rot. Bonds4

About 3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline

3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline (PubChem CID 102882779) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline.

Molecular Properties

Compound Name3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline
PubChem CID102882779
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline
SMILESCC1CS(=O)(=O)CCN1CCOc1cccc(N)c1
InChIInChI=1S/C13H20N2O3S/c1-11-10-19(16,17)8-6-15(11)5-7-18-13-4-2-3-12(14)9-13/h2-4,9,11H,5-8,10,14H2,1H3
InChIKeySSASFKALDCITTO-UHFFFAOYSA-N
XLogP0.77
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.77
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-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline
CID 43581101
3-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]aniline
CID 43365571
3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propoxy]aniline
CID 43619907
3-[2-(4-propylpiperazin-1-yl)ethoxy]aniline
CID 43174249
1-[2-(3-aminophenoxy)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194843
4-[3-(3-aminophenoxy)propyl]-3-methylpiperazin-2-one
CID 63595240
3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethoxy]aniline
CID 43365585
1-[2-(3-aminophenoxy)ethyl]-3-methylpiperidin-4-ol
CID 114677878
1-(3-aminophenoxy)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol
CID 43581117
3-(3-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 102882275
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(3-methylphenyl)propan-1-amine
CID 102886557
3-[2-(3-tert-butylazetidin-1-yl)ethoxy]aniline
CID 79677306

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline?
The IUPAC name of 3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline (CID 102882779) is 3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline.
What is the SMILES notation for 3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline?
The canonical SMILES for 3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline is CC1CS(=O)(=O)CCN1CCOc1cccc(N)c1.
What is the InChIKey of 3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline?
The InChIKey is SSASFKALDCITTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-11-10-19(16,17)8-6-15(11)5-7-18-13-4-2-3-12(14)9-13/h2-4,9,11H,5-8,10,14H2,1H3.
What are the key properties of 3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline?
3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline has a molecular weight of 284.38 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline is sourced from PubChem (CID 102882779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).