2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline

C15H16FNOS — CID 81184350

IUPAC2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline
SMILESCc1ccc(C)c(CS(=O)c2ccc(F)cc2N)c1
InChIInChI=1S/C15H16FNOS/c1-10-3-4-11(2)12(7-10)9-19(18)15-6-5-13(16)8-14(15)17/h3-8H,9,17H2,1-2H3
InChIKeyDMFLVEFHIKJJOR-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.33
Rot. Bonds3

About 2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline

2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline (PubChem CID 81184350) has the molecular formula C15H16FNOS and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline
PubChem CID81184350
Molecular FormulaC15H16FNOS
Molecular Weight277.36 g/mol
Exact Mass277.09
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline
SMILESCc1ccc(C)c(CS(=O)c2ccc(F)cc2N)c1
InChIInChI=1S/C15H16FNOS/c1-10-3-4-11(2)12(7-10)9-19(18)15-6-5-13(16)8-14(15)17/h3-8H,9,17H2,1-2H3
InChIKeyDMFLVEFHIKJJOR-UHFFFAOYSA-N
XLogP3.33
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-2-[(5-fluoro-2-methylphenyl)methylsulfinyl]aniline
CID 105376341
2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline
CID 105376353
4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline
CID 105376337
3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline
CID 81190175
4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline
CID 81182817
2-[(4-ethylphenyl)methylsulfinyl]-5-fluoroaniline
CID 81186273
2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline
CID 81181331
2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline
CID 104795741
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline
CID 106870995
2-[(3-chloro-2-fluorophenyl)methylsulfinyl]-5-fluoroaniline
CID 102864583
5-fluoro-2-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 81184508
2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile
CID 81180697

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline (CID 81184350) is 2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline is Cc1ccc(C)c(CS(=O)c2ccc(F)cc2N)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline?
The InChIKey is DMFLVEFHIKJJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNOS/c1-10-3-4-11(2)12(7-10)9-19(18)15-6-5-13(16)8-14(15)17/h3-8H,9,17H2,1-2H3.
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline?
2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline has a molecular weight of 277.36 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline is sourced from PubChem (CID 81184350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).