2-(3-ethylsulfonylpropylsulfanyl)-5-fluoroaniline

C11H16FNO2S2 — CID 65093509

IUPAC2-(3-ethylsulfonylpropylsulfanyl)-5-fluoroaniline
SMILESCCS(=O)(=O)CCCSc1ccc(F)cc1N
InChIInChI=1S/C11H16FNO2S2/c1-2-17(14,15)7-3-6-16-11-5-4-9(12)8-10(11)13/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyKYKYRJRFXSZYNP-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.32
Rot. Bonds6

About 2-(3-ethylsulfonylpropylsulfanyl)-5-fluoroaniline

2-(3-ethylsulfonylpropylsulfanyl)-5-fluoroaniline (PubChem CID 65093509) has the molecular formula C11H16FNO2S2 and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-(3-ethylsulfonylpropylsulfanyl)-5-fluoroaniline.

Molecular Properties

Compound Name2-(3-ethylsulfonylpropylsulfanyl)-5-fluoroaniline
PubChem CID65093509
Molecular FormulaC11H16FNO2S2
Molecular Weight277.39 g/mol
Exact Mass277.06
IUPAC Name2-(3-ethylsulfonylpropylsulfanyl)-5-fluoroaniline
SMILESCCS(=O)(=O)CCCSc1ccc(F)cc1N
InChIInChI=1S/C11H16FNO2S2/c1-2-17(14,15)7-3-6-16-11-5-4-9(12)8-10(11)13/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyKYKYRJRFXSZYNP-UHFFFAOYSA-N
XLogP2.32
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethylsulfonylpropylsulfanyl)-4-methylaniline
CID 79142395
5-fluoro-2-(3-methoxypropylsulfanyl)aniline
CID 60926666
4-chloro-2-(3-ethylsulfonylpropylsulfanyl)aniline
CID 79528650
4-(2-amino-4-fluorophenyl)sulfanylbutanehydrazide
CID 63581095
5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline
CID 54961016
5-fluoro-2-(2-phenylsulfanylethylsulfanyl)aniline
CID 79222282
5-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
CID 54962136
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-fluoroaniline
CID 43304030
5-fluoro-2-(methoxymethylsulfanyl)aniline
CID 65364453
4-fluoro-2-nonylsulfanylaniline
CID 79147730
2-chloro-4-(3-ethylsulfonylpropylsulfanyl)aniline
CID 79149286
5-methyl-2-(2-propylsulfonylethylsulfanyl)aniline
CID 106725583

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylpropylsulfanyl)-5-fluoroaniline?
The IUPAC name of 2-(3-ethylsulfonylpropylsulfanyl)-5-fluoroaniline (CID 65093509) is 2-(3-ethylsulfonylpropylsulfanyl)-5-fluoroaniline.
What is the SMILES notation for 2-(3-ethylsulfonylpropylsulfanyl)-5-fluoroaniline?
The canonical SMILES for 2-(3-ethylsulfonylpropylsulfanyl)-5-fluoroaniline is CCS(=O)(=O)CCCSc1ccc(F)cc1N.
What is the InChIKey of 2-(3-ethylsulfonylpropylsulfanyl)-5-fluoroaniline?
The InChIKey is KYKYRJRFXSZYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO2S2/c1-2-17(14,15)7-3-6-16-11-5-4-9(12)8-10(11)13/h4-5,8H,2-3,6-7,13H2,1H3.
What are the key properties of 2-(3-ethylsulfonylpropylsulfanyl)-5-fluoroaniline?
2-(3-ethylsulfonylpropylsulfanyl)-5-fluoroaniline has a molecular weight of 277.39 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylpropylsulfanyl)-5-fluoroaniline is sourced from PubChem (CID 65093509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).