3-(3-ethoxypropylsulfinyl)-5-fluoroaniline

C11H16FNO2S — CID 81183099

IUPAC3-(3-ethoxypropylsulfinyl)-5-fluoroaniline
SMILESCCOCCCS(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C11H16FNO2S/c1-2-15-4-3-5-16(14)11-7-9(12)6-10(13)8-11/h6-8H,2-5,13H2,1H3
InChIKeyOPQIJISRFQPFJR-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.94
Rot. Bonds6

About 3-(3-ethoxypropylsulfinyl)-5-fluoroaniline

3-(3-ethoxypropylsulfinyl)-5-fluoroaniline (PubChem CID 81183099) has the molecular formula C11H16FNO2S and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-(3-ethoxypropylsulfinyl)-5-fluoroaniline.

Molecular Properties

Compound Name3-(3-ethoxypropylsulfinyl)-5-fluoroaniline
PubChem CID81183099
Molecular FormulaC11H16FNO2S
Molecular Weight245.32 g/mol
Exact Mass245.09
IUPAC Name3-(3-ethoxypropylsulfinyl)-5-fluoroaniline
SMILESCCOCCCS(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C11H16FNO2S/c1-2-15-4-3-5-16(14)11-7-9(12)6-10(13)8-11/h6-8H,2-5,13H2,1H3
InChIKeyOPQIJISRFQPFJR-UHFFFAOYSA-N
XLogP1.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.94
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 3-(3-ethoxypropylsulfinyl)-5-fluoroaniline?
The IUPAC name of 3-(3-ethoxypropylsulfinyl)-5-fluoroaniline (CID 81183099) is 3-(3-ethoxypropylsulfinyl)-5-fluoroaniline.
What is the SMILES notation for 3-(3-ethoxypropylsulfinyl)-5-fluoroaniline?
The canonical SMILES for 3-(3-ethoxypropylsulfinyl)-5-fluoroaniline is CCOCCCS(=O)c1cc(N)cc(F)c1.
What is the InChIKey of 3-(3-ethoxypropylsulfinyl)-5-fluoroaniline?
The InChIKey is OPQIJISRFQPFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO2S/c1-2-15-4-3-5-16(14)11-7-9(12)6-10(13)8-11/h6-8H,2-5,13H2,1H3.
What are the key properties of 3-(3-ethoxypropylsulfinyl)-5-fluoroaniline?
3-(3-ethoxypropylsulfinyl)-5-fluoroaniline has a molecular weight of 245.32 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropylsulfinyl)-5-fluoroaniline is sourced from PubChem (CID 81183099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).