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

C13H20N2O3S — CID 43581114

IUPAC2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]aniline
SMILESNc1ccccc1OCCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C13H20N2O3S/c14-12-4-1-2-5-13(12)18-9-3-6-15-7-10-19(16,17)11-8-15/h1-2,4-5H,3,6-11,14H2
InChIKeyJMDUWOWPQKZFJU-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.77
Rot. Bonds5

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

2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]aniline (PubChem CID 43581114) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]aniline.

Molecular Properties

Compound Name2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]aniline
PubChem CID43581114
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]aniline
SMILESNc1ccccc1OCCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C13H20N2O3S/c14-12-4-1-2-5-13(12)18-9-3-6-15-7-10-19(16,17)11-8-15/h1-2,4-5H,3,6-11,14H2
InChIKeyJMDUWOWPQKZFJU-UHFFFAOYSA-N
XLogP0.77
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid
CID 63068279
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279
4-[2-(2-aminophenoxy)ethyl]piperazine-1-carbaldehyde
CID 82087161
2-[3-(3,5-dimethylpiperidin-1-yl)propoxy]aniline
CID 43174256
4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile
CID 43581427
4-[3-(2,6-dimethylphenoxy)propyl]-1,4-thiazepane 1,1-dioxide
CID 56789133
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline
CID 43581101
2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]aniline
CID 62987901
2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]aniline
CID 79919026
2-[(1,1-dioxothietan-3-yl)methoxy]aniline
CID 84691273
1-[3-(2-ethylphenoxy)propyl]pyrrolidine
CID 2262767
2-[3-[3-(2-aminophenoxy)propoxy]propoxy]aniline
CID 102305462

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]aniline?
The IUPAC name of 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]aniline (CID 43581114) is 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]aniline.
What is the SMILES notation for 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]aniline?
The canonical SMILES for 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]aniline is Nc1ccccc1OCCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]aniline?
The InChIKey is JMDUWOWPQKZFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c14-12-4-1-2-5-13(12)18-9-3-6-15-7-10-19(16,17)11-8-15/h1-2,4-5H,3,6-11,14H2.
What are the key properties of 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]aniline?
2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]aniline has a molecular weight of 284.38 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]aniline is sourced from PubChem (CID 43581114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).