2-(3-ethylsulfonylthiomorpholin-4-yl)aniline

C12H18N2O2S2 — CID 66383708

IUPAC2-(3-ethylsulfonylthiomorpholin-4-yl)aniline
SMILESCCS(=O)(=O)C1CSCCN1c1ccccc1N
InChIInChI=1S/C12H18N2O2S2/c1-2-18(15,16)12-9-17-8-7-14(12)11-6-4-3-5-10(11)13/h3-6,12H,2,7-9,13H2,1H3
InChIKeyYOMLRGFFVYXYSN-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.58
Rot. Bonds3

About 2-(3-ethylsulfonylthiomorpholin-4-yl)aniline

2-(3-ethylsulfonylthiomorpholin-4-yl)aniline (PubChem CID 66383708) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-(3-ethylsulfonylthiomorpholin-4-yl)aniline.

Molecular Properties

Compound Name2-(3-ethylsulfonylthiomorpholin-4-yl)aniline
PubChem CID66383708
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name2-(3-ethylsulfonylthiomorpholin-4-yl)aniline
SMILESCCS(=O)(=O)C1CSCCN1c1ccccc1N
InChIInChI=1S/C12H18N2O2S2/c1-2-18(15,16)12-9-17-8-7-14(12)11-6-4-3-5-10(11)13/h3-6,12H,2,7-9,13H2,1H3
InChIKeyYOMLRGFFVYXYSN-UHFFFAOYSA-N
XLogP1.58
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylthiomorpholin-4-yl)aniline?
The IUPAC name of 2-(3-ethylsulfonylthiomorpholin-4-yl)aniline (CID 66383708) is 2-(3-ethylsulfonylthiomorpholin-4-yl)aniline.
What is the SMILES notation for 2-(3-ethylsulfonylthiomorpholin-4-yl)aniline?
The canonical SMILES for 2-(3-ethylsulfonylthiomorpholin-4-yl)aniline is CCS(=O)(=O)C1CSCCN1c1ccccc1N.
What is the InChIKey of 2-(3-ethylsulfonylthiomorpholin-4-yl)aniline?
The InChIKey is YOMLRGFFVYXYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-2-18(15,16)12-9-17-8-7-14(12)11-6-4-3-5-10(11)13/h3-6,12H,2,7-9,13H2,1H3.
What are the key properties of 2-(3-ethylsulfonylthiomorpholin-4-yl)aniline?
2-(3-ethylsulfonylthiomorpholin-4-yl)aniline has a molecular weight of 286.42 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylthiomorpholin-4-yl)aniline is sourced from PubChem (CID 66383708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).