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

C12H18N2O3S — CID 43581101

IUPAC3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline
SMILESNc1cccc(OCCN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C12H18N2O3S/c13-11-2-1-3-12(10-11)17-7-4-14-5-8-18(15,16)9-6-14/h1-3,10H,4-9,13H2
InChIKeyPKTIUEBSJAZGEN-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.38
Rot. Bonds4

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

3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline (PubChem CID 43581101) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline.

Molecular Properties

Compound Name3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline
PubChem CID43581101
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline
SMILESNc1cccc(OCCN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C12H18N2O3S/c13-11-2-1-3-12(10-11)17-7-4-14-5-8-18(15,16)9-6-14/h1-3,10H,4-9,13H2
InChIKeyPKTIUEBSJAZGEN-UHFFFAOYSA-N
XLogP0.38
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.38
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-(4-propylpiperazin-1-yl)ethoxy]aniline
CID 43174249
3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline
CID 102882779
1-(3-aminophenoxy)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol
CID 43581117
3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propoxy]aniline
CID 43619907
3-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline
CID 62774777
3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]aniline
CID 63189406
4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile
CID 43581422
3-[2-(3-tert-butylazetidin-1-yl)ethoxy]aniline
CID 79677306
1-[2-(3-aminophenoxy)ethyl]piperidin-3-ol
CID 43575244
1-[2-(3-aminophenoxy)ethyl]piperidin-2-one
CID 43365814
1-[2-(3-aminophenoxy)ethyl]-3-methylpiperidin-4-ol
CID 114677878
3-[3-(1,3-dihydroisoindol-2-yl)propoxy]aniline
CID 62204800

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline?
The IUPAC name of 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline (CID 43581101) is 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline.
What is the SMILES notation for 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline?
The canonical SMILES for 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline is Nc1cccc(OCCN2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline?
The InChIKey is PKTIUEBSJAZGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c13-11-2-1-3-12(10-11)17-7-4-14-5-8-18(15,16)9-6-14/h1-3,10H,4-9,13H2.
What are the key properties of 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline?
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline has a molecular weight of 270.35 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline is sourced from PubChem (CID 43581101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).