5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline

C15H16FNOS — CID 114415779

IUPAC5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline
SMILESCc1cc(OCCSc2ccccc2)c(F)cc1N
InChIInChI=1S/C15H16FNOS/c1-11-9-15(13(16)10-14(11)17)18-7-8-19-12-5-3-2-4-6-12/h2-6,9-10H,7-8,17H2,1H3
InChIKeyOBDHYUJZLCJDFT-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.89
Rot. Bonds5

About 5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline

5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline (PubChem CID 114415779) has the molecular formula C15H16FNOS and a molecular weight of 277.36 g/mol. Its IUPAC name is 5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline.

Molecular Properties

Compound Name5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline
PubChem CID114415779
Molecular FormulaC15H16FNOS
Molecular Weight277.36 g/mol
Exact Mass277.09
IUPAC Name5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline
SMILESCc1cc(OCCSc2ccccc2)c(F)cc1N
InChIInChI=1S/C15H16FNOS/c1-11-9-15(13(16)10-14(11)17)18-7-8-19-12-5-3-2-4-6-12/h2-6,9-10H,7-8,17H2,1H3
InChIKeyOBDHYUJZLCJDFT-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'}

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Related Compounds

5-fluoro-2-methyl-4-(4-phenylbutoxy)aniline
CID 114416119
5-fluoro-2-methyl-4-(3-methylsulfanylpropoxy)aniline
CID 114415919
2-methyl-4-(2-phenylsulfanylethoxy)aniline
CID 79211754
4-chloro-2-(2-phenylsulfanylethoxy)aniline
CID 79211920
5-fluoro-2-methyl-4-(phenylmethoxymethoxy)aniline
CID 102939333
2-[3-fluoro-4-(2-phenylsulfanylethoxy)phenyl]ethanamine
CID 107692627
3,5-dimethyl-4-(2-phenylsulfanylethoxy)aniline
CID 79213276
5-fluoro-2-methyl-4-(2-thiophen-2-ylethoxy)aniline
CID 114415831
2-[2-(3-methylphenyl)sulfanylethoxy]aniline
CID 61243430
3-fluoro-4-(2-phenylsulfanylethoxy)benzonitrile
CID 103924492
2-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethanamine
CID 79227935
3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline
CID 79141443

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline?
The IUPAC name of 5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline (CID 114415779) is 5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline.
What is the SMILES notation for 5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline?
The canonical SMILES for 5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline is Cc1cc(OCCSc2ccccc2)c(F)cc1N.
What is the InChIKey of 5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline?
The InChIKey is OBDHYUJZLCJDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNOS/c1-11-9-15(13(16)10-14(11)17)18-7-8-19-12-5-3-2-4-6-12/h2-6,9-10H,7-8,17H2,1H3.
What are the key properties of 5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline?
5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline 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 5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline is sourced from PubChem (CID 114415779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).