3-fluoro-5-(2-methoxyphenyl)sulfanylaniline

C13H12FNOS — CID 61298176

IUPAC3-fluoro-5-(2-methoxyphenyl)sulfanylaniline
SMILESCOc1ccccc1Sc1cc(N)cc(F)c1
InChIInChI=1S/C13H12FNOS/c1-16-12-4-2-3-5-13(12)17-11-7-9(14)6-10(15)8-11/h2-8H,15H2,1H3
InChIKeyXXIMSZSYMVFLFC-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.57
Rot. Bonds3

About 3-fluoro-5-(2-methoxyphenyl)sulfanylaniline

3-fluoro-5-(2-methoxyphenyl)sulfanylaniline (PubChem CID 61298176) has the molecular formula C13H12FNOS and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-fluoro-5-(2-methoxyphenyl)sulfanylaniline.

Molecular Properties

Compound Name3-fluoro-5-(2-methoxyphenyl)sulfanylaniline
PubChem CID61298176
Molecular FormulaC13H12FNOS
Molecular Weight249.31 g/mol
Exact Mass249.06
IUPAC Name3-fluoro-5-(2-methoxyphenyl)sulfanylaniline
SMILESCOc1ccccc1Sc1cc(N)cc(F)c1
InChIInChI=1S/C13H12FNOS/c1-16-12-4-2-3-5-13(12)17-11-7-9(14)6-10(15)8-11/h2-8H,15H2,1H3
InChIKeyXXIMSZSYMVFLFC-UHFFFAOYSA-N
XLogP3.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-fluoro-5-(2-methoxyphenyl)sulfanylphenyl]methyl]ethanamine
CID 106534180
3-fluoro-5-(4-fluorophenyl)sulfanylaniline
CID 60876908
4-(2-methoxyphenyl)sulfanyl-2-methylaniline
CID 61298004
4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)aniline
CID 61296725
3,4-difluoro-2-(2-methoxyphenyl)sulfanylaniline
CID 55085835
4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)aniline
CID 61298177
2-chloro-6-(2-methoxyphenyl)sulfanylpyridin-4-amine
CID 114070766
(1S)-1-[5-fluoro-2-(2-methoxyphenyl)sulfanylphenyl]ethanol
CID 78951739
1-[2-amino-5-(2-methoxyphenyl)sulfanylphenyl]ethanone
CID 104613424
3-(4-tert-butylphenyl)sulfanyl-5-fluoroaniline
CID 63539046
5-fluoro-2-(4-fluorophenyl)sulfanyl-4-methoxyaniline
CID 63597738
2-[2-amino-5-(2-methoxyphenyl)sulfanylphenyl]acetamide
CID 142809517

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(2-methoxyphenyl)sulfanylaniline?
The IUPAC name of 3-fluoro-5-(2-methoxyphenyl)sulfanylaniline (CID 61298176) is 3-fluoro-5-(2-methoxyphenyl)sulfanylaniline.
What is the SMILES notation for 3-fluoro-5-(2-methoxyphenyl)sulfanylaniline?
The canonical SMILES for 3-fluoro-5-(2-methoxyphenyl)sulfanylaniline is COc1ccccc1Sc1cc(N)cc(F)c1.
What is the InChIKey of 3-fluoro-5-(2-methoxyphenyl)sulfanylaniline?
The InChIKey is XXIMSZSYMVFLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNOS/c1-16-12-4-2-3-5-13(12)17-11-7-9(14)6-10(15)8-11/h2-8H,15H2,1H3.
What are the key properties of 3-fluoro-5-(2-methoxyphenyl)sulfanylaniline?
3-fluoro-5-(2-methoxyphenyl)sulfanylaniline has a molecular weight of 249.31 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(2-methoxyphenyl)sulfanylaniline is sourced from PubChem (CID 61298176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).