2-methoxy-5-(oxan-4-ylsulfinylmethyl)aniline

C13H19NO3S — CID 62989607

IUPAC2-methoxy-5-(oxan-4-ylsulfinylmethyl)aniline
SMILESCOc1ccc(CS(=O)C2CCOCC2)cc1N
InChIInChI=1S/C13H19NO3S/c1-16-13-3-2-10(8-12(13)14)9-18(15)11-4-6-17-7-5-11/h2-3,8,11H,4-7,9,14H2,1H3
InChIKeyVIAYQXWNDLHVPZ-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.71
Rot. Bonds4

About 2-methoxy-5-(oxan-4-ylsulfinylmethyl)aniline

2-methoxy-5-(oxan-4-ylsulfinylmethyl)aniline (PubChem CID 62989607) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-methoxy-5-(oxan-4-ylsulfinylmethyl)aniline.

Molecular Properties

Compound Name2-methoxy-5-(oxan-4-ylsulfinylmethyl)aniline
PubChem CID62989607
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-methoxy-5-(oxan-4-ylsulfinylmethyl)aniline
SMILESCOc1ccc(CS(=O)C2CCOCC2)cc1N
InChIInChI=1S/C13H19NO3S/c1-16-13-3-2-10(8-12(13)14)9-18(15)11-4-6-17-7-5-11/h2-3,8,11H,4-7,9,14H2,1H3
InChIKeyVIAYQXWNDLHVPZ-UHFFFAOYSA-N
XLogP1.71
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.71
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 2-methoxy-5-(oxan-4-ylsulfinylmethyl)aniline?
The IUPAC name of 2-methoxy-5-(oxan-4-ylsulfinylmethyl)aniline (CID 62989607) is 2-methoxy-5-(oxan-4-ylsulfinylmethyl)aniline.
What is the SMILES notation for 2-methoxy-5-(oxan-4-ylsulfinylmethyl)aniline?
The canonical SMILES for 2-methoxy-5-(oxan-4-ylsulfinylmethyl)aniline is COc1ccc(CS(=O)C2CCOCC2)cc1N.
What is the InChIKey of 2-methoxy-5-(oxan-4-ylsulfinylmethyl)aniline?
The InChIKey is VIAYQXWNDLHVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-16-13-3-2-10(8-12(13)14)9-18(15)11-4-6-17-7-5-11/h2-3,8,11H,4-7,9,14H2,1H3.
What are the key properties of 2-methoxy-5-(oxan-4-ylsulfinylmethyl)aniline?
2-methoxy-5-(oxan-4-ylsulfinylmethyl)aniline has a molecular weight of 269.37 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(oxan-4-ylsulfinylmethyl)aniline is sourced from PubChem (CID 62989607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).