3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline

C16H19NOS — CID 81190175

IUPAC3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline
SMILESCc1ccc(C)c(CS(=O)c2cc(N)ccc2C)c1
InChIInChI=1S/C16H19NOS/c1-11-4-5-12(2)14(8-11)10-19(18)16-9-15(17)7-6-13(16)3/h4-9H,10,17H2,1-3H3
InChIKeyPQPBHKPTXZKUBT-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.50
Rot. Bonds3

About 3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline

3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline (PubChem CID 81190175) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline
PubChem CID81190175
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline
SMILESCc1ccc(C)c(CS(=O)c2cc(N)ccc2C)c1
InChIInChI=1S/C16H19NOS/c1-11-4-5-12(2)14(8-11)10-19(18)16-9-15(17)7-6-13(16)3/h4-9H,10,17H2,1-3H3
InChIKeyPQPBHKPTXZKUBT-UHFFFAOYSA-N
XLogP3.50
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.50
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

4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline
CID 81191356
2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline
CID 81184350
2-[(5-amino-2-methylphenyl)sulfinylmethyl]benzamide
CID 81190861
4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline
CID 105376337
3-[(2-chloro-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81184033
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81191015
2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline
CID 105376353
3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]-4-methylaniline
CID 102879973
2-(5-amino-2-methylphenyl)sulfinylacetonitrile
CID 81190853
2-[(2,5-dimethylphenyl)sulfinylmethyl]-3H-benzimidazol-5-amine
CID 61303800
3-[(2-bromo-4-nitrophenyl)methylsulfinyl]-4-methylaniline
CID 81193336
(2,5-dimethylphenyl)methanesulfinate
CID 57256835

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline?
The IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline (CID 81190175) is 3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline is Cc1ccc(C)c(CS(=O)c2cc(N)ccc2C)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline?
The InChIKey is PQPBHKPTXZKUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-11-4-5-12(2)14(8-11)10-19(18)16-9-15(17)7-6-13(16)3/h4-9H,10,17H2,1-3H3.
What are the key properties of 3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline?
3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline has a molecular weight of 273.40 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline is sourced from PubChem (CID 81190175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).