4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline

C15H16FNOS — CID 105376337

IUPAC4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline
SMILESCc1ccc(F)cc1CS(=O)c1ccc(N)cc1C
InChIInChI=1S/C15H16FNOS/c1-10-3-4-13(16)8-12(10)9-19(18)15-6-5-14(17)7-11(15)2/h3-8H,9,17H2,1-2H3
InChIKeyAPZWMLJPRVPPHU-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.33
Rot. Bonds3

About 4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline

4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline (PubChem CID 105376337) has the molecular formula C15H16FNOS and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline.

Molecular Properties

Compound Name4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline
PubChem CID105376337
Molecular FormulaC15H16FNOS
Molecular Weight277.36 g/mol
Exact Mass277.09
IUPAC Name4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline
SMILESCc1ccc(F)cc1CS(=O)c1ccc(N)cc1C
InChIInChI=1S/C15H16FNOS/c1-10-3-4-13(16)8-12(10)9-19(18)15-6-5-14(17)7-11(15)2/h3-8H,9,17H2,1-2H3
InChIKeyAPZWMLJPRVPPHU-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline?
The IUPAC name of 4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline (CID 105376337) is 4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline.
What is the SMILES notation for 4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline?
The canonical SMILES for 4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline is Cc1ccc(F)cc1CS(=O)c1ccc(N)cc1C.
What is the InChIKey of 4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline?
The InChIKey is APZWMLJPRVPPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNOS/c1-10-3-4-13(16)8-12(10)9-19(18)15-6-5-14(17)7-11(15)2/h3-8H,9,17H2,1-2H3.
What are the key properties of 4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline?
4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline 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 4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline is sourced from PubChem (CID 105376337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).