4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline

C15H17NOS — CID 81191356

IUPAC4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline
SMILESCc1ccc(CS(=O)c2cc(N)ccc2C)cc1
InChIInChI=1S/C15H17NOS/c1-11-3-6-13(7-4-11)10-18(17)15-9-14(16)8-5-12(15)2/h3-9H,10,16H2,1-2H3
InChIKeyIFEXSKSLDVNQPY-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.19
Rot. Bonds3

About 4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline

4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline (PubChem CID 81191356) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline
PubChem CID81191356
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline
SMILESCc1ccc(CS(=O)c2cc(N)ccc2C)cc1
InChIInChI=1S/C15H17NOS/c1-11-3-6-13(7-4-11)10-18(17)15-9-14(16)8-5-12(15)2/h3-9H,10,16H2,1-2H3
InChIKeyIFEXSKSLDVNQPY-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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

3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline
CID 81190175
4-benzylsulfinyl-3-methylaniline
CID 81191892
4-[(2,5-dimethylphenyl)sulfinylmethyl]benzonitrile
CID 64691074
4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline
CID 81192692
2-(5-amino-2-methylphenyl)sulfinylacetonitrile
CID 81190853
4-methyl-3-methylsulfinylaniline
CID 79006286
1-(5-amino-2-methylphenyl)sulfinylpropan-2-ol
CID 107889569
2-[(5-amino-2-methylphenyl)sulfinylmethyl]benzamide
CID 81190861
3-[(2-chloro-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81184033
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81191015
4-methyl-3-nonylsulfinylaniline
CID 81191018
4-[(3,4-dichlorophenyl)methylsulfinyl]-3-methylaniline
CID 81192754

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline?
The IUPAC name of 4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline (CID 81191356) is 4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline.
What is the SMILES notation for 4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline?
The canonical SMILES for 4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline is Cc1ccc(CS(=O)c2cc(N)ccc2C)cc1.
What is the InChIKey of 4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline?
The InChIKey is IFEXSKSLDVNQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-11-3-6-13(7-4-11)10-18(17)15-9-14(16)8-5-12(15)2/h3-9H,10,16H2,1-2H3.
What are the key properties of 4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline?
4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline has a molecular weight of 259.37 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline is sourced from PubChem (CID 81191356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).