4-(2-ethylsulfanylethylsulfonyl)-3,5-difluoroaniline

C10H13F2NO2S2 — CID 113474111

IUPAC4-(2-ethylsulfanylethylsulfonyl)-3,5-difluoroaniline
SMILESCCSCCS(=O)(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C10H13F2NO2S2/c1-2-16-3-4-17(14,15)10-8(11)5-7(13)6-9(10)12/h5-6H,2-4,13H2,1H3
InChIKeyAVZVYOKQHVKBRM-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.07
Rot. Bonds5

About 4-(2-ethylsulfanylethylsulfonyl)-3,5-difluoroaniline

4-(2-ethylsulfanylethylsulfonyl)-3,5-difluoroaniline (PubChem CID 113474111) has the molecular formula C10H13F2NO2S2 and a molecular weight of 281.35 g/mol. Its IUPAC name is 4-(2-ethylsulfanylethylsulfonyl)-3,5-difluoroaniline.

Molecular Properties

Compound Name4-(2-ethylsulfanylethylsulfonyl)-3,5-difluoroaniline
PubChem CID113474111
Molecular FormulaC10H13F2NO2S2
Molecular Weight281.35 g/mol
Exact Mass281.04
IUPAC Name4-(2-ethylsulfanylethylsulfonyl)-3,5-difluoroaniline
SMILESCCSCCS(=O)(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C10H13F2NO2S2/c1-2-16-3-4-17(14,15)10-8(11)5-7(13)6-9(10)12/h5-6H,2-4,13H2,1H3
InChIKeyAVZVYOKQHVKBRM-UHFFFAOYSA-N
XLogP2.07
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.07
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

3,5-difluoro-4-pentylsulfonylaniline
CID 61368233
3,5-difluoro-4-hexylsulfonylaniline
CID 61366705
3,5-difluoro-4-nonylsulfonylaniline
CID 61366703
3,5-difluoro-4-(2-methoxyethylsulfonyl)aniline
CID 61369182
4-[3-(dimethylamino)propylsulfonyl]-3,5-difluoroaniline
CID 114526479
4-(3-ethylsulfanylpropylsulfonyl)-2-fluoroaniline
CID 113474815
2-(4-amino-2,6-difluorophenyl)sulfonylacetamide
CID 61366888
3,5-difluoro-4-(2-pyridin-4-ylethylsulfonyl)aniline
CID 61367659
3,5-difluoro-4-(2-propylsulfonylethylsulfanyl)aniline
CID 106728925
2-(2-ethylsulfanylethylsulfonyl)-4-methoxyaniline
CID 113474819
4-amino-2,6-difluoro-N,N-dimethylbenzenesulfonamide
CID 60984863
4-amino-2,6-difluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79849886

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfanylethylsulfonyl)-3,5-difluoroaniline?
The IUPAC name of 4-(2-ethylsulfanylethylsulfonyl)-3,5-difluoroaniline (CID 113474111) is 4-(2-ethylsulfanylethylsulfonyl)-3,5-difluoroaniline.
What is the SMILES notation for 4-(2-ethylsulfanylethylsulfonyl)-3,5-difluoroaniline?
The canonical SMILES for 4-(2-ethylsulfanylethylsulfonyl)-3,5-difluoroaniline is CCSCCS(=O)(=O)c1c(F)cc(N)cc1F.
What is the InChIKey of 4-(2-ethylsulfanylethylsulfonyl)-3,5-difluoroaniline?
The InChIKey is AVZVYOKQHVKBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO2S2/c1-2-16-3-4-17(14,15)10-8(11)5-7(13)6-9(10)12/h5-6H,2-4,13H2,1H3.
What are the key properties of 4-(2-ethylsulfanylethylsulfonyl)-3,5-difluoroaniline?
4-(2-ethylsulfanylethylsulfonyl)-3,5-difluoroaniline has a molecular weight of 281.35 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylsulfanylethylsulfonyl)-3,5-difluoroaniline is sourced from PubChem (CID 113474111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).