3-methyl-4-(1-phenylethylsulfinyl)aniline

C15H17NOS — CID 81192599

IUPAC3-methyl-4-(1-phenylethylsulfinyl)aniline
SMILESCc1cc(N)ccc1S(=O)C(C)c1ccccc1
InChIInChI=1S/C15H17NOS/c1-11-10-14(16)8-9-15(11)18(17)12(2)13-6-4-3-5-7-13/h3-10,12H,16H2,1-2H3
InChIKeyWCUMFQMMWZUQOE-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.45
Rot. Bonds3

About 3-methyl-4-(1-phenylethylsulfinyl)aniline

3-methyl-4-(1-phenylethylsulfinyl)aniline (PubChem CID 81192599) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 3-methyl-4-(1-phenylethylsulfinyl)aniline.

Molecular Properties

Compound Name3-methyl-4-(1-phenylethylsulfinyl)aniline
PubChem CID81192599
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name3-methyl-4-(1-phenylethylsulfinyl)aniline
SMILESCc1cc(N)ccc1S(=O)C(C)c1ccccc1
InChIInChI=1S/C15H17NOS/c1-11-10-14(16)8-9-15(11)18(17)12(2)13-6-4-3-5-7-13/h3-10,12H,16H2,1-2H3
InChIKeyWCUMFQMMWZUQOE-UHFFFAOYSA-N
XLogP3.45
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1-phenylethylsulfinyl)aniline?
The IUPAC name of 3-methyl-4-(1-phenylethylsulfinyl)aniline (CID 81192599) is 3-methyl-4-(1-phenylethylsulfinyl)aniline.
What is the SMILES notation for 3-methyl-4-(1-phenylethylsulfinyl)aniline?
The canonical SMILES for 3-methyl-4-(1-phenylethylsulfinyl)aniline is Cc1cc(N)ccc1S(=O)C(C)c1ccccc1.
What is the InChIKey of 3-methyl-4-(1-phenylethylsulfinyl)aniline?
The InChIKey is WCUMFQMMWZUQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-11-10-14(16)8-9-15(11)18(17)12(2)13-6-4-3-5-7-13/h3-10,12H,16H2,1-2H3.
What are the key properties of 3-methyl-4-(1-phenylethylsulfinyl)aniline?
3-methyl-4-(1-phenylethylsulfinyl)aniline has a molecular weight of 259.37 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1-phenylethylsulfinyl)aniline is sourced from PubChem (CID 81192599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).