2-(3,3-diethoxypropylsulfanyl)-5-fluoroaniline

C13H20FNO2S — CID 81094241

IUPAC2-(3,3-diethoxypropylsulfanyl)-5-fluoroaniline
SMILESCCOC(CCSc1ccc(F)cc1N)OCC
InChIInChI=1S/C13H20FNO2S/c1-3-16-13(17-4-2)7-8-18-12-6-5-10(14)9-11(12)15/h5-6,9,13H,3-4,7-8,15H2,1-2H3
InChIKeyLWBQAVJTIHCLMD-UHFFFAOYSA-N
MW273.37 g/mol
LogP3.29
Rot. Bonds8

About 2-(3,3-diethoxypropylsulfanyl)-5-fluoroaniline

2-(3,3-diethoxypropylsulfanyl)-5-fluoroaniline (PubChem CID 81094241) has the molecular formula C13H20FNO2S and a molecular weight of 273.37 g/mol. Its IUPAC name is 2-(3,3-diethoxypropylsulfanyl)-5-fluoroaniline.

Molecular Properties

Compound Name2-(3,3-diethoxypropylsulfanyl)-5-fluoroaniline
PubChem CID81094241
Molecular FormulaC13H20FNO2S
Molecular Weight273.37 g/mol
Exact Mass273.12
IUPAC Name2-(3,3-diethoxypropylsulfanyl)-5-fluoroaniline
SMILESCCOC(CCSc1ccc(F)cc1N)OCC
InChIInChI=1S/C13H20FNO2S/c1-3-16-13(17-4-2)7-8-18-12-6-5-10(14)9-11(12)15/h5-6,9,13H,3-4,7-8,15H2,1-2H3
InChIKeyLWBQAVJTIHCLMD-UHFFFAOYSA-N
XLogP3.29
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(3,3-diethoxypropylsulfanyl)-5-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diethoxypropylsulfanyl)-5-fluoroaniline?
The IUPAC name of 2-(3,3-diethoxypropylsulfanyl)-5-fluoroaniline (CID 81094241) is 2-(3,3-diethoxypropylsulfanyl)-5-fluoroaniline.
What is the SMILES notation for 2-(3,3-diethoxypropylsulfanyl)-5-fluoroaniline?
The canonical SMILES for 2-(3,3-diethoxypropylsulfanyl)-5-fluoroaniline is CCOC(CCSc1ccc(F)cc1N)OCC.
What is the InChIKey of 2-(3,3-diethoxypropylsulfanyl)-5-fluoroaniline?
The InChIKey is LWBQAVJTIHCLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2S/c1-3-16-13(17-4-2)7-8-18-12-6-5-10(14)9-11(12)15/h5-6,9,13H,3-4,7-8,15H2,1-2H3.
What are the key properties of 2-(3,3-diethoxypropylsulfanyl)-5-fluoroaniline?
2-(3,3-diethoxypropylsulfanyl)-5-fluoroaniline has a molecular weight of 273.37 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diethoxypropylsulfanyl)-5-fluoroaniline is sourced from PubChem (CID 81094241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).