2-methyl-4-(2-phenylethylsulfinyl)aniline

C15H17NOS — CID 81182411

IUPAC2-methyl-4-(2-phenylethylsulfinyl)aniline
SMILESCc1cc(S(=O)CCc2ccccc2)ccc1N
InChIInChI=1S/C15H17NOS/c1-12-11-14(7-8-15(12)16)18(17)10-9-13-5-3-2-4-6-13/h2-8,11H,9-10,16H2,1H3
InChIKeyPXQZCBAZZUNDEV-UHFFFAOYSA-N
MW259.37 g/mol
LogP2.93
Rot. Bonds4

About 2-methyl-4-(2-phenylethylsulfinyl)aniline

2-methyl-4-(2-phenylethylsulfinyl)aniline (PubChem CID 81182411) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-methyl-4-(2-phenylethylsulfinyl)aniline.

Molecular Properties

Compound Name2-methyl-4-(2-phenylethylsulfinyl)aniline
PubChem CID81182411
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name2-methyl-4-(2-phenylethylsulfinyl)aniline
SMILESCc1cc(S(=O)CCc2ccccc2)ccc1N
InChIInChI=1S/C15H17NOS/c1-12-11-14(7-8-15(12)16)18(17)10-9-13-5-3-2-4-6-13/h2-8,11H,9-10,16H2,1H3
InChIKeyPXQZCBAZZUNDEV-UHFFFAOYSA-N
XLogP2.93
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[(R)-2-phenylethylsulfinyl]benzene
CID 14025349
1-methyl-4-(2-phenylethylsulfinyl)benzene
CID 14025348
3-(2-phenylethylsulfinyl)aniline
CID 81180374
3-(4-amino-3-methylphenyl)sulfinylpropanamide
CID 81182245
2-fluoro-4-(4-phenylbutylsulfinyl)aniline
CID 114335094
4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline
CID 81182067
2-(2-phenylethylsulfinyl)aniline
CID 61367281
2-methyl-4-[(3-nitrophenyl)methylsulfinyl]aniline
CID 81181742
2-methyl-6-(2-phenylethylsulfinyl)naphthalene-1,3-diol
CID 174302281
4-(cyclopropylmethylsulfinyl)-2-methylaniline
CID 81182244
1-methylsulfonyl-4-[(S)-2-phenylethylsulfinyl]benzene
CID 97320202
4-(3-phenylpropylsulfinyl)aniline
CID 61369035

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-phenylethylsulfinyl)aniline?
The IUPAC name of 2-methyl-4-(2-phenylethylsulfinyl)aniline (CID 81182411) is 2-methyl-4-(2-phenylethylsulfinyl)aniline.
What is the SMILES notation for 2-methyl-4-(2-phenylethylsulfinyl)aniline?
The canonical SMILES for 2-methyl-4-(2-phenylethylsulfinyl)aniline is Cc1cc(S(=O)CCc2ccccc2)ccc1N.
What is the InChIKey of 2-methyl-4-(2-phenylethylsulfinyl)aniline?
The InChIKey is PXQZCBAZZUNDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-12-11-14(7-8-15(12)16)18(17)10-9-13-5-3-2-4-6-13/h2-8,11H,9-10,16H2,1H3.
What are the key properties of 2-methyl-4-(2-phenylethylsulfinyl)aniline?
2-methyl-4-(2-phenylethylsulfinyl)aniline has a molecular weight of 259.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-phenylethylsulfinyl)aniline is sourced from PubChem (CID 81182411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).