2-methyl-6-(oxan-4-ylmethylsulfinyl)aniline

C13H19NO2S — CID 81186828

IUPAC2-methyl-6-(oxan-4-ylmethylsulfinyl)aniline
SMILESCc1cccc(S(=O)CC2CCOCC2)c1N
InChIInChI=1S/C13H19NO2S/c1-10-3-2-4-12(13(10)14)17(15)9-11-5-7-16-8-6-11/h2-4,11H,5-9,14H2,1H3
InChIKeyCDTXFSPUWFJOPS-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.11
Rot. Bonds3

About 2-methyl-6-(oxan-4-ylmethylsulfinyl)aniline

2-methyl-6-(oxan-4-ylmethylsulfinyl)aniline (PubChem CID 81186828) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-methyl-6-(oxan-4-ylmethylsulfinyl)aniline.

Molecular Properties

Compound Name2-methyl-6-(oxan-4-ylmethylsulfinyl)aniline
PubChem CID81186828
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-methyl-6-(oxan-4-ylmethylsulfinyl)aniline
SMILESCc1cccc(S(=O)CC2CCOCC2)c1N
InChIInChI=1S/C13H19NO2S/c1-10-3-2-4-12(13(10)14)17(15)9-11-5-7-16-8-6-11/h2-4,11H,5-9,14H2,1H3
InChIKeyCDTXFSPUWFJOPS-UHFFFAOYSA-N
XLogP2.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.11
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 2-methyl-6-(oxan-4-ylmethylsulfinyl)aniline?
The IUPAC name of 2-methyl-6-(oxan-4-ylmethylsulfinyl)aniline (CID 81186828) is 2-methyl-6-(oxan-4-ylmethylsulfinyl)aniline.
What is the SMILES notation for 2-methyl-6-(oxan-4-ylmethylsulfinyl)aniline?
The canonical SMILES for 2-methyl-6-(oxan-4-ylmethylsulfinyl)aniline is Cc1cccc(S(=O)CC2CCOCC2)c1N.
What is the InChIKey of 2-methyl-6-(oxan-4-ylmethylsulfinyl)aniline?
The InChIKey is CDTXFSPUWFJOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10-3-2-4-12(13(10)14)17(15)9-11-5-7-16-8-6-11/h2-4,11H,5-9,14H2,1H3.
What are the key properties of 2-methyl-6-(oxan-4-ylmethylsulfinyl)aniline?
2-methyl-6-(oxan-4-ylmethylsulfinyl)aniline has a molecular weight of 253.37 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(oxan-4-ylmethylsulfinyl)aniline is sourced from PubChem (CID 81186828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).