4-[2-(3,4-dimethylphenyl)sulfinylethoxy]aniline

C16H19NO2S — CID 61302605

IUPAC4-[2-(3,4-dimethylphenyl)sulfinylethoxy]aniline
SMILESCc1ccc(S(=O)CCOc2ccc(N)cc2)cc1C
InChIInChI=1S/C16H19NO2S/c1-12-3-8-16(11-13(12)2)20(18)10-9-19-15-6-4-14(17)5-7-15/h3-8,11H,9-10,17H2,1-2H3
InChIKeyVSBBEXKSEGLTCV-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.07
Rot. Bonds5

About 4-[2-(3,4-dimethylphenyl)sulfinylethoxy]aniline

4-[2-(3,4-dimethylphenyl)sulfinylethoxy]aniline (PubChem CID 61302605) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-[2-(3,4-dimethylphenyl)sulfinylethoxy]aniline.

Molecular Properties

Compound Name4-[2-(3,4-dimethylphenyl)sulfinylethoxy]aniline
PubChem CID61302605
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name4-[2-(3,4-dimethylphenyl)sulfinylethoxy]aniline
SMILESCc1ccc(S(=O)CCOc2ccc(N)cc2)cc1C
InChIInChI=1S/C16H19NO2S/c1-12-3-8-16(11-13(12)2)20(18)10-9-19-15-6-4-14(17)5-7-15/h3-8,11H,9-10,17H2,1-2H3
InChIKeyVSBBEXKSEGLTCV-UHFFFAOYSA-N
XLogP3.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-methylphenyl)sulfinylethoxy]aniline
CID 61289269
4-methyl-3-(2-phenoxyethylsulfinyl)aniline
CID 81191188
2-fluoro-4-[2-(4-methoxyphenoxy)ethylsulfinyl]aniline
CID 81192299
2-[4-[2-(4-methylphenyl)sulfinylethoxy]phenyl]ethanamine
CID 81319743
3-[2-(4-methylphenyl)sulfinylethoxy]aniline
CID 61303191
3-[2-(3-methylphenyl)sulfinylethoxy]aniline
CID 61288690
1-methyl-4-[(S)-2-phenoxyethylsulfinyl]benzene
CID 40513050
3-[2-(3-methoxyphenyl)sulfinylethoxy]aniline
CID 61302237
4-(3-ethylsulfinylpropoxy)aniline
CID 61303630
3-[2-(4-bromophenoxy)ethylsulfinyl]-5-fluoroaniline
CID 81181698
[4-[2-(3-chlorophenyl)sulfinylethoxy]phenyl]methanamine
CID 81332770
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethylphenyl)sulfinylethoxy]aniline?
The IUPAC name of 4-[2-(3,4-dimethylphenyl)sulfinylethoxy]aniline (CID 61302605) is 4-[2-(3,4-dimethylphenyl)sulfinylethoxy]aniline.
What is the SMILES notation for 4-[2-(3,4-dimethylphenyl)sulfinylethoxy]aniline?
The canonical SMILES for 4-[2-(3,4-dimethylphenyl)sulfinylethoxy]aniline is Cc1ccc(S(=O)CCOc2ccc(N)cc2)cc1C.
What is the InChIKey of 4-[2-(3,4-dimethylphenyl)sulfinylethoxy]aniline?
The InChIKey is VSBBEXKSEGLTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-12-3-8-16(11-13(12)2)20(18)10-9-19-15-6-4-14(17)5-7-15/h3-8,11H,9-10,17H2,1-2H3.
What are the key properties of 4-[2-(3,4-dimethylphenyl)sulfinylethoxy]aniline?
4-[2-(3,4-dimethylphenyl)sulfinylethoxy]aniline has a molecular weight of 289.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethylphenyl)sulfinylethoxy]aniline is sourced from PubChem (CID 61302605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).