4-methoxy-2-(oxan-4-ylmethylsulfinyl)aniline

C13H19NO3S — CID 81207462

IUPAC4-methoxy-2-(oxan-4-ylmethylsulfinyl)aniline
SMILESCOc1ccc(N)c(S(=O)CC2CCOCC2)c1
InChIInChI=1S/C13H19NO3S/c1-16-11-2-3-12(14)13(8-11)18(15)9-10-4-6-17-7-5-10/h2-3,8,10H,4-7,9,14H2,1H3
InChIKeyLZPSNHFSTDMMBL-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.81
Rot. Bonds4

About 4-methoxy-2-(oxan-4-ylmethylsulfinyl)aniline

4-methoxy-2-(oxan-4-ylmethylsulfinyl)aniline (PubChem CID 81207462) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-methoxy-2-(oxan-4-ylmethylsulfinyl)aniline.

Molecular Properties

Compound Name4-methoxy-2-(oxan-4-ylmethylsulfinyl)aniline
PubChem CID81207462
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-methoxy-2-(oxan-4-ylmethylsulfinyl)aniline
SMILESCOc1ccc(N)c(S(=O)CC2CCOCC2)c1
InChIInChI=1S/C13H19NO3S/c1-16-11-2-3-12(14)13(8-11)18(15)9-10-4-6-17-7-5-10/h2-3,8,10H,4-7,9,14H2,1H3
InChIKeyLZPSNHFSTDMMBL-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
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 4-methoxy-2-(oxan-4-ylmethylsulfinyl)aniline?
The IUPAC name of 4-methoxy-2-(oxan-4-ylmethylsulfinyl)aniline (CID 81207462) is 4-methoxy-2-(oxan-4-ylmethylsulfinyl)aniline.
What is the SMILES notation for 4-methoxy-2-(oxan-4-ylmethylsulfinyl)aniline?
The canonical SMILES for 4-methoxy-2-(oxan-4-ylmethylsulfinyl)aniline is COc1ccc(N)c(S(=O)CC2CCOCC2)c1.
What is the InChIKey of 4-methoxy-2-(oxan-4-ylmethylsulfinyl)aniline?
The InChIKey is LZPSNHFSTDMMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-16-11-2-3-12(14)13(8-11)18(15)9-10-4-6-17-7-5-10/h2-3,8,10H,4-7,9,14H2,1H3.
What are the key properties of 4-methoxy-2-(oxan-4-ylmethylsulfinyl)aniline?
4-methoxy-2-(oxan-4-ylmethylsulfinyl)aniline has a molecular weight of 269.37 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(oxan-4-ylmethylsulfinyl)aniline is sourced from PubChem (CID 81207462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).