2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline

C16H19NO2S — CID 81181331

IUPAC2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline
SMILESCOc1ccc(C)cc1CS(=O)c1ccc(C)cc1N
InChIInChI=1S/C16H19NO2S/c1-11-4-6-15(19-3)13(8-11)10-20(18)16-7-5-12(2)9-14(16)17/h4-9H,10,17H2,1-3H3
InChIKeyHCDOLLITERKHTC-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.20
Rot. Bonds4

About 2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline

2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline (PubChem CID 81181331) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline.

Molecular Properties

Compound Name2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline
PubChem CID81181331
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline
SMILESCOc1ccc(C)cc1CS(=O)c1ccc(C)cc1N
InChIInChI=1S/C16H19NO2S/c1-11-4-6-15(19-3)13(8-11)10-20(18)16-7-5-12(2)9-14(16)17/h4-9H,10,17H2,1-3H3
InChIKeyHCDOLLITERKHTC-UHFFFAOYSA-N
XLogP3.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.20
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

4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline
CID 81182817
2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline
CID 104795741
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline
CID 106870995
[3-[(2,4-dimethylphenyl)sulfinylmethyl]-4-methoxyphenyl]methanamine
CID 64659288
4-methoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline
CID 61302400
5-chloro-2-[(2-methoxyphenyl)methylsulfinyl]aniline
CID 81176075
2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline
CID 81184350
2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile
CID 81180697
3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline
CID 81191222
2-(ethoxymethylsulfinyl)-5-methylaniline
CID 81181343
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-methylaniline
CID 43302415
5-fluoro-2-[(5-fluoro-2-methylphenyl)methylsulfinyl]aniline
CID 105376341

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline?
The IUPAC name of 2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline (CID 81181331) is 2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline.
What is the SMILES notation for 2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline?
The canonical SMILES for 2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline is COc1ccc(C)cc1CS(=O)c1ccc(C)cc1N.
What is the InChIKey of 2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline?
The InChIKey is HCDOLLITERKHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-11-4-6-15(19-3)13(8-11)10-20(18)16-7-5-12(2)9-14(16)17/h4-9H,10,17H2,1-3H3.
What are the key properties of 2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline?
2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline has a molecular weight of 289.40 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline is sourced from PubChem (CID 81181331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).