3-methoxy-4-nonylsulfinylaniline

C16H27NO2S — CID 81206546

IUPAC3-methoxy-4-nonylsulfinylaniline
SMILESCCCCCCCCCS(=O)c1ccc(N)cc1OC
InChIInChI=1S/C16H27NO2S/c1-3-4-5-6-7-8-9-12-20(18)16-11-10-14(17)13-15(16)19-2/h10-11,13H,3-9,12,17H2,1-2H3
InChIKeyQQEAXLHTRNRNJQ-UHFFFAOYSA-N
MW297.46 g/mol
LogP4.14
Rot. Bonds10

About 3-methoxy-4-nonylsulfinylaniline

3-methoxy-4-nonylsulfinylaniline (PubChem CID 81206546) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 3-methoxy-4-nonylsulfinylaniline.

Molecular Properties

Compound Name3-methoxy-4-nonylsulfinylaniline
PubChem CID81206546
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name3-methoxy-4-nonylsulfinylaniline
SMILESCCCCCCCCCS(=O)c1ccc(N)cc1OC
InChIInChI=1S/C16H27NO2S/c1-3-4-5-6-7-8-9-12-20(18)16-11-10-14(17)13-15(16)19-2/h10-11,13H,3-9,12,17H2,1-2H3
InChIKeyQQEAXLHTRNRNJQ-UHFFFAOYSA-N
XLogP4.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butylsulfinyl-3-methoxyaniline
CID 81194261
3-methoxy-4-propylsulfinylaniline
CID 81194743
3-methoxy-4-(2-propylsulfonylethylsulfinyl)aniline
CID 106735800
4-methyl-3-nonylsulfinylaniline
CID 81191018
3-methoxy-4-(3,3,3-trifluoropropylsulfinyl)aniline
CID 81207515
3-methoxy-4-(2-pyrrolidin-1-ylethylsulfinyl)aniline
CID 114015336
3-methoxy-4-[2-(trifluoromethoxy)ethylsulfinyl]aniline
CID 81206779
3-methoxy-4-(2-pyridin-2-ylethylsulfinyl)aniline
CID 81206702
5-bromo-2-hexylsulfinylaniline
CID 81185932
5-chloro-2-heptylsulfinylaniline
CID 81175948
3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline
CID 81207355
3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline
CID 103020512

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-nonylsulfinylaniline?
The IUPAC name of 3-methoxy-4-nonylsulfinylaniline (CID 81206546) is 3-methoxy-4-nonylsulfinylaniline.
What is the SMILES notation for 3-methoxy-4-nonylsulfinylaniline?
The canonical SMILES for 3-methoxy-4-nonylsulfinylaniline is CCCCCCCCCS(=O)c1ccc(N)cc1OC.
What is the InChIKey of 3-methoxy-4-nonylsulfinylaniline?
The InChIKey is QQEAXLHTRNRNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-3-4-5-6-7-8-9-12-20(18)16-11-10-14(17)13-15(16)19-2/h10-11,13H,3-9,12,17H2,1-2H3.
What are the key properties of 3-methoxy-4-nonylsulfinylaniline?
3-methoxy-4-nonylsulfinylaniline has a molecular weight of 297.46 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-nonylsulfinylaniline is sourced from PubChem (CID 81206546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).