N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine

C13H20FNO2S2 — CID 63806922

IUPACN-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1SCCS(C)(=O)=O
InChIInChI=1S/C13H20FNO2S2/c1-3-6-15-10-11-9-12(14)4-5-13(11)18-7-8-19(2,16)17/h4-5,9,15H,3,6-8,10H2,1-2H3
InChIKeyUOIUBUCAGPHPJV-UHFFFAOYSA-N
MW305.44 g/mol
LogP2.46
Rot. Bonds8

About N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine

N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 63806922) has the molecular formula C13H20FNO2S2 and a molecular weight of 305.44 g/mol. Its IUPAC name is N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID63806922
Molecular FormulaC13H20FNO2S2
Molecular Weight305.44 g/mol
Exact Mass305.09
IUPAC NameN-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1SCCS(C)(=O)=O
InChIInChI=1S/C13H20FNO2S2/c1-3-6-15-10-11-9-12(14)4-5-13(11)18-7-8-19(2,16)17/h4-5,9,15H,3,6-8,10H2,1-2H3
InChIKeyUOIUBUCAGPHPJV-UHFFFAOYSA-N
XLogP2.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine (CID 63806922) is N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine is CCCNCc1cc(F)ccc1SCCS(C)(=O)=O.
What is the InChIKey of N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is UOIUBUCAGPHPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2S2/c1-3-6-15-10-11-9-12(14)4-5-13(11)18-7-8-19(2,16)17/h4-5,9,15H,3,6-8,10H2,1-2H3.
What are the key properties of N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine?
N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 305.44 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63806922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).