3-(oxan-4-ylmethylsulfinyl)aniline

C12H17NO2S — CID 81180730

IUPAC3-(oxan-4-ylmethylsulfinyl)aniline
SMILESNc1cccc(S(=O)CC2CCOCC2)c1
InChIInChI=1S/C12H17NO2S/c13-11-2-1-3-12(8-11)16(14)9-10-4-6-15-7-5-10/h1-3,8,10H,4-7,9,13H2
InChIKeyCVTRSYDDFPIYOG-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.80
Rot. Bonds3

About 3-(oxan-4-ylmethylsulfinyl)aniline

3-(oxan-4-ylmethylsulfinyl)aniline (PubChem CID 81180730) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-(oxan-4-ylmethylsulfinyl)aniline.

Molecular Properties

Compound Name3-(oxan-4-ylmethylsulfinyl)aniline
PubChem CID81180730
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-(oxan-4-ylmethylsulfinyl)aniline
SMILESNc1cccc(S(=O)CC2CCOCC2)c1
InChIInChI=1S/C12H17NO2S/c13-11-2-1-3-12(8-11)16(14)9-10-4-6-15-7-5-10/h1-3,8,10H,4-7,9,13H2
InChIKeyCVTRSYDDFPIYOG-UHFFFAOYSA-N
XLogP1.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(oxan-4-ylmethylsulfinyl)aniline?
The IUPAC name of 3-(oxan-4-ylmethylsulfinyl)aniline (CID 81180730) is 3-(oxan-4-ylmethylsulfinyl)aniline.
What is the SMILES notation for 3-(oxan-4-ylmethylsulfinyl)aniline?
The canonical SMILES for 3-(oxan-4-ylmethylsulfinyl)aniline is Nc1cccc(S(=O)CC2CCOCC2)c1.
What is the InChIKey of 3-(oxan-4-ylmethylsulfinyl)aniline?
The InChIKey is CVTRSYDDFPIYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c13-11-2-1-3-12(8-11)16(14)9-10-4-6-15-7-5-10/h1-3,8,10H,4-7,9,13H2.
What are the key properties of 3-(oxan-4-ylmethylsulfinyl)aniline?
3-(oxan-4-ylmethylsulfinyl)aniline has a molecular weight of 239.34 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylmethylsulfinyl)aniline is sourced from PubChem (CID 81180730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).