5-fluoro-2-methyl-4-(3-methylsulfanylpropoxy)aniline

C11H16FNOS — CID 114415919

IUPAC5-fluoro-2-methyl-4-(3-methylsulfanylpropoxy)aniline
SMILESCSCCCOc1cc(C)c(N)cc1F
InChIInChI=1S/C11H16FNOS/c1-8-6-11(9(12)7-10(8)13)14-4-3-5-15-2/h6-7H,3-5,13H2,1-2H3
InChIKeyMOSFIQYSROCEHN-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.85
Rot. Bonds5

About 5-fluoro-2-methyl-4-(3-methylsulfanylpropoxy)aniline

5-fluoro-2-methyl-4-(3-methylsulfanylpropoxy)aniline (PubChem CID 114415919) has the molecular formula C11H16FNOS and a molecular weight of 229.32 g/mol. Its IUPAC name is 5-fluoro-2-methyl-4-(3-methylsulfanylpropoxy)aniline.

Molecular Properties

Compound Name5-fluoro-2-methyl-4-(3-methylsulfanylpropoxy)aniline
PubChem CID114415919
Molecular FormulaC11H16FNOS
Molecular Weight229.32 g/mol
Exact Mass229.09
IUPAC Name5-fluoro-2-methyl-4-(3-methylsulfanylpropoxy)aniline
SMILESCSCCCOc1cc(C)c(N)cc1F
InChIInChI=1S/C11H16FNOS/c1-8-6-11(9(12)7-10(8)13)14-4-3-5-15-2/h6-7H,3-5,13H2,1-2H3
InChIKeyMOSFIQYSROCEHN-UHFFFAOYSA-N
XLogP2.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.85
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-(2-phenylsulfanylethoxy)aniline
CID 114415779
5-fluoro-2-methyl-4-(4-phenylbutoxy)aniline
CID 114416119
5-fluoro-2-methyl-4-(2-thiophen-2-ylethoxy)aniline
CID 114415831
2-ethyl-4-fluoro-1,3-dimethyl-5-(3-methylsulfanylpropoxy)benzene
CID 144792013
4-butoxy-5-fluorobenzene-1,2-diamine
CID 170437526
(1R)-1-[3-fluoro-4-(3-methylsulfanylpropoxy)phenyl]ethanamine
CID 104863322
1-fluoro-2-(3-methylsulfanylpropoxy)benzene
CID 115647517
5-fluoro-2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
CID 102999396
1-[2-(4-amino-2-fluoro-5-methylphenoxy)ethyl]imidazolidin-2-one
CID 114415672
3-(4-amino-2-fluoro-5-methylphenoxy)-2,2-dimethylpropanoic acid
CID 114416096
4-(2-tert-butylsulfanylethoxy)-2,5-difluoroaniline
CID 114271242
5-fluoro-2-methyl-4-(phenylmethoxymethoxy)aniline
CID 102939333

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-4-(3-methylsulfanylpropoxy)aniline?
The IUPAC name of 5-fluoro-2-methyl-4-(3-methylsulfanylpropoxy)aniline (CID 114415919) is 5-fluoro-2-methyl-4-(3-methylsulfanylpropoxy)aniline.
What is the SMILES notation for 5-fluoro-2-methyl-4-(3-methylsulfanylpropoxy)aniline?
The canonical SMILES for 5-fluoro-2-methyl-4-(3-methylsulfanylpropoxy)aniline is CSCCCOc1cc(C)c(N)cc1F.
What is the InChIKey of 5-fluoro-2-methyl-4-(3-methylsulfanylpropoxy)aniline?
The InChIKey is MOSFIQYSROCEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNOS/c1-8-6-11(9(12)7-10(8)13)14-4-3-5-15-2/h6-7H,3-5,13H2,1-2H3.
What are the key properties of 5-fluoro-2-methyl-4-(3-methylsulfanylpropoxy)aniline?
5-fluoro-2-methyl-4-(3-methylsulfanylpropoxy)aniline has a molecular weight of 229.32 g/mol, XLogP of 2.85, 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-(3-methylsulfanylpropoxy)aniline is sourced from PubChem (CID 114415919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).