2-[(4-ethylphenyl)methylsulfinyl]-5-fluoroaniline

C15H16FNOS — CID 81186273

IUPAC2-[(4-ethylphenyl)methylsulfinyl]-5-fluoroaniline
SMILESCCc1ccc(CS(=O)c2ccc(F)cc2N)cc1
InChIInChI=1S/C15H16FNOS/c1-2-11-3-5-12(6-4-11)10-19(18)15-8-7-13(16)9-14(15)17/h3-9H,2,10,17H2,1H3
InChIKeyAFVJRBMAARTWSD-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.28
Rot. Bonds4

About 2-[(4-ethylphenyl)methylsulfinyl]-5-fluoroaniline

2-[(4-ethylphenyl)methylsulfinyl]-5-fluoroaniline (PubChem CID 81186273) has the molecular formula C15H16FNOS and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methylsulfinyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methylsulfinyl]-5-fluoroaniline
PubChem CID81186273
Molecular FormulaC15H16FNOS
Molecular Weight277.36 g/mol
Exact Mass277.09
IUPAC Name2-[(4-ethylphenyl)methylsulfinyl]-5-fluoroaniline
SMILESCCc1ccc(CS(=O)c2ccc(F)cc2N)cc1
InChIInChI=1S/C15H16FNOS/c1-2-11-3-5-12(6-4-11)10-19(18)15-8-7-13(16)9-14(15)17/h3-9H,2,10,17H2,1H3
InChIKeyAFVJRBMAARTWSD-UHFFFAOYSA-N
XLogP3.28
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.28
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 2-[(4-ethylphenyl)methylsulfinyl]-5-fluoroaniline?
The IUPAC name of 2-[(4-ethylphenyl)methylsulfinyl]-5-fluoroaniline (CID 81186273) is 2-[(4-ethylphenyl)methylsulfinyl]-5-fluoroaniline.
What is the SMILES notation for 2-[(4-ethylphenyl)methylsulfinyl]-5-fluoroaniline?
The canonical SMILES for 2-[(4-ethylphenyl)methylsulfinyl]-5-fluoroaniline is CCc1ccc(CS(=O)c2ccc(F)cc2N)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methylsulfinyl]-5-fluoroaniline?
The InChIKey is AFVJRBMAARTWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNOS/c1-2-11-3-5-12(6-4-11)10-19(18)15-8-7-13(16)9-14(15)17/h3-9H,2,10,17H2,1H3.
What are the key properties of 2-[(4-ethylphenyl)methylsulfinyl]-5-fluoroaniline?
2-[(4-ethylphenyl)methylsulfinyl]-5-fluoroaniline has a molecular weight of 277.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methylsulfinyl]-5-fluoroaniline is sourced from PubChem (CID 81186273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).