3-(2-morpholin-4-ylethylsulfinyl)aniline

C12H18N2O2S — CID 81175609

IUPAC3-(2-morpholin-4-ylethylsulfinyl)aniline
SMILESNc1cccc(S(=O)CCN2CCOCC2)c1
InChIInChI=1S/C12H18N2O2S/c13-11-2-1-3-12(10-11)17(15)9-6-14-4-7-16-8-5-14/h1-3,10H,4-9,13H2
InChIKeyXHVQALOWADLCFL-UHFFFAOYSA-N
MW254.35 g/mol
LogP0.71
Rot. Bonds4

About 3-(2-morpholin-4-ylethylsulfinyl)aniline

3-(2-morpholin-4-ylethylsulfinyl)aniline (PubChem CID 81175609) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-(2-morpholin-4-ylethylsulfinyl)aniline.

Molecular Properties

Compound Name3-(2-morpholin-4-ylethylsulfinyl)aniline
PubChem CID81175609
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name3-(2-morpholin-4-ylethylsulfinyl)aniline
SMILESNc1cccc(S(=O)CCN2CCOCC2)c1
InChIInChI=1S/C12H18N2O2S/c13-11-2-1-3-12(10-11)17(15)9-6-14-4-7-16-8-5-14/h1-3,10H,4-9,13H2
InChIKeyXHVQALOWADLCFL-UHFFFAOYSA-N
XLogP0.71
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-morpholin-4-ylethylsulfinyl)aniline?
The IUPAC name of 3-(2-morpholin-4-ylethylsulfinyl)aniline (CID 81175609) is 3-(2-morpholin-4-ylethylsulfinyl)aniline.
What is the SMILES notation for 3-(2-morpholin-4-ylethylsulfinyl)aniline?
The canonical SMILES for 3-(2-morpholin-4-ylethylsulfinyl)aniline is Nc1cccc(S(=O)CCN2CCOCC2)c1.
What is the InChIKey of 3-(2-morpholin-4-ylethylsulfinyl)aniline?
The InChIKey is XHVQALOWADLCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c13-11-2-1-3-12(10-11)17(15)9-6-14-4-7-16-8-5-14/h1-3,10H,4-9,13H2.
What are the key properties of 3-(2-morpholin-4-ylethylsulfinyl)aniline?
3-(2-morpholin-4-ylethylsulfinyl)aniline has a molecular weight of 254.35 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-morpholin-4-ylethylsulfinyl)aniline is sourced from PubChem (CID 81175609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).