4-(3,3-diethoxypropylsulfanyl)-3-fluoroaniline

C13H20FNO2S — CID 81093940

IUPAC4-(3,3-diethoxypropylsulfanyl)-3-fluoroaniline
SMILESCCOC(CCSc1ccc(N)cc1F)OCC
InChIInChI=1S/C13H20FNO2S/c1-3-16-13(17-4-2)7-8-18-12-6-5-10(15)9-11(12)14/h5-6,9,13H,3-4,7-8,15H2,1-2H3
InChIKeyWSOBIAOGNYMRGZ-UHFFFAOYSA-N
MW273.37 g/mol
LogP3.29
Rot. Bonds8

About 4-(3,3-diethoxypropylsulfanyl)-3-fluoroaniline

4-(3,3-diethoxypropylsulfanyl)-3-fluoroaniline (PubChem CID 81093940) has the molecular formula C13H20FNO2S and a molecular weight of 273.37 g/mol. Its IUPAC name is 4-(3,3-diethoxypropylsulfanyl)-3-fluoroaniline.

Molecular Properties

Compound Name4-(3,3-diethoxypropylsulfanyl)-3-fluoroaniline
PubChem CID81093940
Molecular FormulaC13H20FNO2S
Molecular Weight273.37 g/mol
Exact Mass273.12
IUPAC Name4-(3,3-diethoxypropylsulfanyl)-3-fluoroaniline
SMILESCCOC(CCSc1ccc(N)cc1F)OCC
InChIInChI=1S/C13H20FNO2S/c1-3-16-13(17-4-2)7-8-18-12-6-5-10(15)9-11(12)14/h5-6,9,13H,3-4,7-8,15H2,1-2H3
InChIKeyWSOBIAOGNYMRGZ-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'}

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Related Compounds

3-fluoro-4-(3-methylbutylsulfanyl)aniline
CID 43303733
4-(2-aminoethylsulfanyl)-3-fluoroaniline
CID 61320399
3-fluoro-4-pentylsulfanylaniline
CID 43303727
3-fluoro-4-(methoxymethylsulfanyl)aniline
CID 65364452
3-fluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 54956362
4-[2-(dimethylamino)ethylsulfanyl]-3-fluoroaniline
CID 43303811
3-fluoro-4-(3-methoxy-3-methylbutyl)sulfanylaniline
CID 103033986
3-(4-amino-2-fluorophenyl)sulfanyl-N,N-dimethylpropanamide
CID 60962249
2-chloro-4-(3,3-diethoxypropylsulfanyl)aniline
CID 81092982
4-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methoxyaniline
CID 79830533
propan-2-yl 2-(4-amino-2-fluorophenyl)sulfanylacetate
CID 43303372
1-(4-amino-2-fluorophenyl)sulfanyl-3-methoxypropan-2-ol
CID 63931345

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-diethoxypropylsulfanyl)-3-fluoroaniline?
The IUPAC name of 4-(3,3-diethoxypropylsulfanyl)-3-fluoroaniline (CID 81093940) is 4-(3,3-diethoxypropylsulfanyl)-3-fluoroaniline.
What is the SMILES notation for 4-(3,3-diethoxypropylsulfanyl)-3-fluoroaniline?
The canonical SMILES for 4-(3,3-diethoxypropylsulfanyl)-3-fluoroaniline is CCOC(CCSc1ccc(N)cc1F)OCC.
What is the InChIKey of 4-(3,3-diethoxypropylsulfanyl)-3-fluoroaniline?
The InChIKey is WSOBIAOGNYMRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2S/c1-3-16-13(17-4-2)7-8-18-12-6-5-10(15)9-11(12)14/h5-6,9,13H,3-4,7-8,15H2,1-2H3.
What are the key properties of 4-(3,3-diethoxypropylsulfanyl)-3-fluoroaniline?
4-(3,3-diethoxypropylsulfanyl)-3-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 4-(3,3-diethoxypropylsulfanyl)-3-fluoroaniline is sourced from PubChem (CID 81093940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).