5-fluoro-2-[2-(3-methylbutoxy)ethylsulfanyl]aniline

C13H20FNOS — CID 54956363

IUPAC5-fluoro-2-[2-(3-methylbutoxy)ethylsulfanyl]aniline
SMILESCC(C)CCOCCSc1ccc(F)cc1N
InChIInChI=1S/C13H20FNOS/c1-10(2)5-6-16-7-8-17-13-4-3-11(14)9-12(13)15/h3-4,9-10H,5-8,15H2,1-2H3
InChIKeySRRABYCNKWZPDD-UHFFFAOYSA-N
MW257.37 g/mol
LogP3.56
Rot. Bonds7

About 5-fluoro-2-[2-(3-methylbutoxy)ethylsulfanyl]aniline

5-fluoro-2-[2-(3-methylbutoxy)ethylsulfanyl]aniline (PubChem CID 54956363) has the molecular formula C13H20FNOS and a molecular weight of 257.37 g/mol. Its IUPAC name is 5-fluoro-2-[2-(3-methylbutoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[2-(3-methylbutoxy)ethylsulfanyl]aniline
PubChem CID54956363
Molecular FormulaC13H20FNOS
Molecular Weight257.37 g/mol
Exact Mass257.12
IUPAC Name5-fluoro-2-[2-(3-methylbutoxy)ethylsulfanyl]aniline
SMILESCC(C)CCOCCSc1ccc(F)cc1N
InChIInChI=1S/C13H20FNOS/c1-10(2)5-6-16-7-8-17-13-4-3-11(14)9-12(13)15/h3-4,9-10H,5-8,15H2,1-2H3
InChIKeySRRABYCNKWZPDD-UHFFFAOYSA-N
XLogP3.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(3-methylbutoxy)ethylsulfanyl]aniline?
The IUPAC name of 5-fluoro-2-[2-(3-methylbutoxy)ethylsulfanyl]aniline (CID 54956363) is 5-fluoro-2-[2-(3-methylbutoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 5-fluoro-2-[2-(3-methylbutoxy)ethylsulfanyl]aniline?
The canonical SMILES for 5-fluoro-2-[2-(3-methylbutoxy)ethylsulfanyl]aniline is CC(C)CCOCCSc1ccc(F)cc1N.
What is the InChIKey of 5-fluoro-2-[2-(3-methylbutoxy)ethylsulfanyl]aniline?
The InChIKey is SRRABYCNKWZPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNOS/c1-10(2)5-6-16-7-8-17-13-4-3-11(14)9-12(13)15/h3-4,9-10H,5-8,15H2,1-2H3.
What are the key properties of 5-fluoro-2-[2-(3-methylbutoxy)ethylsulfanyl]aniline?
5-fluoro-2-[2-(3-methylbutoxy)ethylsulfanyl]aniline has a molecular weight of 257.37 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-(3-methylbutoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 54956363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).