4-butylsulfinyl-3-methoxyaniline

C11H17NO2S — CID 81194261

IUPAC4-butylsulfinyl-3-methoxyaniline
SMILESCCCCS(=O)c1ccc(N)cc1OC
InChIInChI=1S/C11H17NO2S/c1-3-4-7-15(13)11-6-5-9(12)8-10(11)14-2/h5-6,8H,3-4,7,12H2,1-2H3
InChIKeyXQBRHYGMNUVQKT-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.19
Rot. Bonds5

About 4-butylsulfinyl-3-methoxyaniline

4-butylsulfinyl-3-methoxyaniline (PubChem CID 81194261) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 4-butylsulfinyl-3-methoxyaniline.

Molecular Properties

Compound Name4-butylsulfinyl-3-methoxyaniline
PubChem CID81194261
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name4-butylsulfinyl-3-methoxyaniline
SMILESCCCCS(=O)c1ccc(N)cc1OC
InChIInChI=1S/C11H17NO2S/c1-3-4-7-15(13)11-6-5-9(12)8-10(11)14-2/h5-6,8H,3-4,7,12H2,1-2H3
InChIKeyXQBRHYGMNUVQKT-UHFFFAOYSA-N
XLogP2.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-nonylsulfinylaniline
CID 81206546
3-methoxy-4-propylsulfinylaniline
CID 81194743
3-methoxy-4-(2-propylsulfonylethylsulfinyl)aniline
CID 106735800
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-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline
CID 103020512
3-methoxy-4-(2-pyridin-2-ylethylsulfinyl)aniline
CID 81206702
3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline
CID 81207355
4-methyl-3-nonylsulfinylaniline
CID 81191018
2-(4-amino-2-methoxyphenyl)sulfinyl-N-methyl-N-propan-2-ylacetamide
CID 81207188
3-[(4-amino-2-methoxyphenyl)sulfinylmethyl]phenol
CID 81207693

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfinyl-3-methoxyaniline?
The IUPAC name of 4-butylsulfinyl-3-methoxyaniline (CID 81194261) is 4-butylsulfinyl-3-methoxyaniline.
What is the SMILES notation for 4-butylsulfinyl-3-methoxyaniline?
The canonical SMILES for 4-butylsulfinyl-3-methoxyaniline is CCCCS(=O)c1ccc(N)cc1OC.
What is the InChIKey of 4-butylsulfinyl-3-methoxyaniline?
The InChIKey is XQBRHYGMNUVQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-3-4-7-15(13)11-6-5-9(12)8-10(11)14-2/h5-6,8H,3-4,7,12H2,1-2H3.
What are the key properties of 4-butylsulfinyl-3-methoxyaniline?
4-butylsulfinyl-3-methoxyaniline has a molecular weight of 227.33 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfinyl-3-methoxyaniline is sourced from PubChem (CID 81194261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).