3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline

C15H16FNOS — CID 79141443

IUPAC3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline
SMILESCc1ccc(N)cc1SCCOc1ccccc1F
InChIInChI=1S/C15H16FNOS/c1-11-6-7-12(17)10-15(11)19-9-8-18-14-5-3-2-4-13(14)16/h2-7,10H,8-9,17H2,1H3
InChIKeyYZWCNRKNZFKNME-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.89
Rot. Bonds5

About 3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline

3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline (PubChem CID 79141443) has the molecular formula C15H16FNOS and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline.

Molecular Properties

Compound Name3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline
PubChem CID79141443
Molecular FormulaC15H16FNOS
Molecular Weight277.36 g/mol
Exact Mass277.09
IUPAC Name3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline
SMILESCc1ccc(N)cc1SCCOc1ccccc1F
InChIInChI=1S/C15H16FNOS/c1-11-6-7-12(17)10-15(11)19-9-8-18-14-5-3-2-4-13(14)16/h2-7,10H,8-9,17H2,1H3
InChIKeyYZWCNRKNZFKNME-UHFFFAOYSA-N
XLogP3.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline 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

3-[2-(2-ethoxyphenoxy)ethylsulfanyl]-4-methylaniline
CID 79129304
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline
CID 79140785
4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline
CID 79527953
2-[2-(2-fluorophenyl)sulfanylethoxy]aniline
CID 43174494
2-[2-(5-amino-2-methylphenyl)sulfanylethoxy]ethanol
CID 79140895
3-(3-methoxypropylsulfanyl)-4-methylaniline
CID 63857550
3-(4-methoxybutylsulfanyl)-4-methylaniline
CID 104647868
5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline
CID 114415779
3-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline
CID 43304729
3-(5-amino-2-methylphenyl)sulfanylpropan-1-ol
CID 66112702
4-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methoxyaniline
CID 79830533
4-bromo-2-[2-(2-methylphenoxy)ethylsulfanyl]aniline
CID 79533720

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline?
The IUPAC name of 3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline (CID 79141443) is 3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline.
What is the SMILES notation for 3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline?
The canonical SMILES for 3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline is Cc1ccc(N)cc1SCCOc1ccccc1F.
What is the InChIKey of 3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline?
The InChIKey is YZWCNRKNZFKNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNOS/c1-11-6-7-12(17)10-15(11)19-9-8-18-14-5-3-2-4-13(14)16/h2-7,10H,8-9,17H2,1H3.
What are the key properties of 3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline?
3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline has a molecular weight of 277.36 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline is sourced from PubChem (CID 79141443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).