4-methyl-3-(2-phenoxyethylsulfinyl)aniline

C15H17NO2S — CID 81191188

IUPAC4-methyl-3-(2-phenoxyethylsulfinyl)aniline
SMILESCc1ccc(N)cc1S(=O)CCOc1ccccc1
InChIInChI=1S/C15H17NO2S/c1-12-7-8-13(16)11-15(12)19(17)10-9-18-14-5-3-2-4-6-14/h2-8,11H,9-10,16H2,1H3
InChIKeyNJPCYEHFUHQENY-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.76
Rot. Bonds5

About 4-methyl-3-(2-phenoxyethylsulfinyl)aniline

4-methyl-3-(2-phenoxyethylsulfinyl)aniline (PubChem CID 81191188) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-methyl-3-(2-phenoxyethylsulfinyl)aniline.

Molecular Properties

Compound Name4-methyl-3-(2-phenoxyethylsulfinyl)aniline
PubChem CID81191188
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name4-methyl-3-(2-phenoxyethylsulfinyl)aniline
SMILESCc1ccc(N)cc1S(=O)CCOc1ccccc1
InChIInChI=1S/C15H17NO2S/c1-12-7-8-13(16)11-15(12)19(17)10-9-18-14-5-3-2-4-6-14/h2-8,11H,9-10,16H2,1H3
InChIKeyNJPCYEHFUHQENY-UHFFFAOYSA-N
XLogP2.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.76
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-chloro-4-(3-phenoxypropylsulfinyl)aniline
CID 81182036
4-methyl-3-(2-phenylsulfanylethylsulfinyl)aniline
CID 81183097
4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline
CID 106460020
3-(3-ethoxypropylsulfinyl)-4-methylaniline
CID 81190858
4-[2-(3,4-dimethylphenyl)sulfinylethoxy]aniline
CID 61302605
4-methyl-3-nonylsulfinylaniline
CID 81191018
1-methyl-4-[(S)-2-phenoxyethylsulfinyl]benzene
CID 40513050
3-[2-(4-methylphenyl)sulfinylethoxy]aniline
CID 61303191
4-[2-(3-methylphenyl)sulfinylethoxy]aniline
CID 61289269
1-[2-(5-amino-2-methylphenyl)sulfinylethyl]pyridin-2-one
CID 82907371
3-[2-(3-methylphenyl)sulfinylethoxy]aniline
CID 61288690
2-[2-(4-bromophenoxy)ethylsulfinyl]-6-methylaniline
CID 81187182

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-phenoxyethylsulfinyl)aniline?
The IUPAC name of 4-methyl-3-(2-phenoxyethylsulfinyl)aniline (CID 81191188) is 4-methyl-3-(2-phenoxyethylsulfinyl)aniline.
What is the SMILES notation for 4-methyl-3-(2-phenoxyethylsulfinyl)aniline?
The canonical SMILES for 4-methyl-3-(2-phenoxyethylsulfinyl)aniline is Cc1ccc(N)cc1S(=O)CCOc1ccccc1.
What is the InChIKey of 4-methyl-3-(2-phenoxyethylsulfinyl)aniline?
The InChIKey is NJPCYEHFUHQENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-12-7-8-13(16)11-15(12)19(17)10-9-18-14-5-3-2-4-6-14/h2-8,11H,9-10,16H2,1H3.
What are the key properties of 4-methyl-3-(2-phenoxyethylsulfinyl)aniline?
4-methyl-3-(2-phenoxyethylsulfinyl)aniline has a molecular weight of 275.37 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-phenoxyethylsulfinyl)aniline is sourced from PubChem (CID 81191188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).