4-[2-(3-methylsulfonylthiomorpholin-4-yl)ethoxy]aniline

C13H20N2O3S2 — CID 66382167

IUPAC4-[2-(3-methylsulfonylthiomorpholin-4-yl)ethoxy]aniline
SMILESCS(=O)(=O)C1CSCCN1CCOc1ccc(N)cc1
InChIInChI=1S/C13H20N2O3S2/c1-20(16,17)13-10-19-9-7-15(13)6-8-18-12-4-2-11(14)3-5-12/h2-5,13H,6-10,14H2,1H3
InChIKeyOXGYMNPLWICXSD-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.07
Rot. Bonds5

About 4-[2-(3-methylsulfonylthiomorpholin-4-yl)ethoxy]aniline

4-[2-(3-methylsulfonylthiomorpholin-4-yl)ethoxy]aniline (PubChem CID 66382167) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 4-[2-(3-methylsulfonylthiomorpholin-4-yl)ethoxy]aniline.

Molecular Properties

Compound Name4-[2-(3-methylsulfonylthiomorpholin-4-yl)ethoxy]aniline
PubChem CID66382167
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name4-[2-(3-methylsulfonylthiomorpholin-4-yl)ethoxy]aniline
SMILESCS(=O)(=O)C1CSCCN1CCOc1ccc(N)cc1
InChIInChI=1S/C13H20N2O3S2/c1-20(16,17)13-10-19-9-7-15(13)6-8-18-12-4-2-11(14)3-5-12/h2-5,13H,6-10,14H2,1H3
InChIKeyOXGYMNPLWICXSD-UHFFFAOYSA-N
XLogP1.07
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(5-methyl-1,4-thiazepan-4-yl)ethoxy]benzenesulfonamide
CID 131960751
(4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66383330
4-(3-bromopropyl)-3-methylsulfonylthiomorpholine
CID 66383009
4-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]aniline
CID 55040511
1-(4-methylphenyl)-3-(3-methylsulfonylthiomorpholin-4-yl)propan-1-ol
CID 66382639
3-[2-(4-aminophenoxy)ethyl]-1,3-oxazolidin-2-one
CID 43365795
3-methyl-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]aniline
CID 66384766
4-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66381988
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
3-amino-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzamide
CID 66382955
1-[2-(4-aminophenoxy)ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166050
4-(3-methylsulfonylthiomorpholin-4-yl)quinazolin-6-amine
CID 66382775

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylsulfonylthiomorpholin-4-yl)ethoxy]aniline?
The IUPAC name of 4-[2-(3-methylsulfonylthiomorpholin-4-yl)ethoxy]aniline (CID 66382167) is 4-[2-(3-methylsulfonylthiomorpholin-4-yl)ethoxy]aniline.
What is the SMILES notation for 4-[2-(3-methylsulfonylthiomorpholin-4-yl)ethoxy]aniline?
The canonical SMILES for 4-[2-(3-methylsulfonylthiomorpholin-4-yl)ethoxy]aniline is CS(=O)(=O)C1CSCCN1CCOc1ccc(N)cc1.
What is the InChIKey of 4-[2-(3-methylsulfonylthiomorpholin-4-yl)ethoxy]aniline?
The InChIKey is OXGYMNPLWICXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-20(16,17)13-10-19-9-7-15(13)6-8-18-12-4-2-11(14)3-5-12/h2-5,13H,6-10,14H2,1H3.
What are the key properties of 4-[2-(3-methylsulfonylthiomorpholin-4-yl)ethoxy]aniline?
4-[2-(3-methylsulfonylthiomorpholin-4-yl)ethoxy]aniline has a molecular weight of 316.45 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylsulfonylthiomorpholin-4-yl)ethoxy]aniline is sourced from PubChem (CID 66382167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).