4-(3-ethylsulfanylpropylsulfonyl)-2-fluoroaniline

C11H16FNO2S2 — CID 113474815

IUPAC4-(3-ethylsulfanylpropylsulfonyl)-2-fluoroaniline
SMILESCCSCCCS(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C11H16FNO2S2/c1-2-16-6-3-7-17(14,15)9-4-5-11(13)10(12)8-9/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyHTVQNTCMVHTSSR-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.32
Rot. Bonds6

About 4-(3-ethylsulfanylpropylsulfonyl)-2-fluoroaniline

4-(3-ethylsulfanylpropylsulfonyl)-2-fluoroaniline (PubChem CID 113474815) has the molecular formula C11H16FNO2S2 and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-(3-ethylsulfanylpropylsulfonyl)-2-fluoroaniline.

Molecular Properties

Compound Name4-(3-ethylsulfanylpropylsulfonyl)-2-fluoroaniline
PubChem CID113474815
Molecular FormulaC11H16FNO2S2
Molecular Weight277.39 g/mol
Exact Mass277.06
IUPAC Name4-(3-ethylsulfanylpropylsulfonyl)-2-fluoroaniline
SMILESCCSCCCS(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C11H16FNO2S2/c1-2-16-6-3-7-17(14,15)9-4-5-11(13)10(12)8-9/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyHTVQNTCMVHTSSR-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-fluoro-4-(4-methylpentylsulfonyl)aniline
CID 83163544
4-(2-butoxyethylsulfonyl)-2-fluoroaniline
CID 81187538
4-(2-ethylsulfanylethylsulfonyl)-3,5-difluoroaniline
CID 113474111
3-(3-ethylsulfanylpropylsulfonyl)-4,5-difluorobenzoic acid
CID 105116549
4-(3-ethylsulfanylpropylamino)-3-fluorobenzenesulfonamide
CID 114248401
4-butylsulfonyl-2-nitroaniline
CID 135078250
2-(4-amino-3-fluorophenyl)sulfonylbutanenitrile
CID 81186604
4-amino-3-fluoro-N-methyl-N-propylbenzenesulfonamide
CID 82843782
4-amino-N-[2-(ethylsulfamoyl)ethyl]-3-fluorobenzenesulfonamide
CID 106333528
N-(2-ethylsulfanylethyl)-3,4-difluorobenzenesulfonamide
CID 5100609
4-[(1-ethylpyrazol-4-yl)methylsulfonyl]-2-fluoroaniline
CID 81190766
4-[(3,4-dichlorophenyl)methylsulfonyl]-2-fluoroaniline
CID 81187314

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfanylpropylsulfonyl)-2-fluoroaniline?
The IUPAC name of 4-(3-ethylsulfanylpropylsulfonyl)-2-fluoroaniline (CID 113474815) is 4-(3-ethylsulfanylpropylsulfonyl)-2-fluoroaniline.
What is the SMILES notation for 4-(3-ethylsulfanylpropylsulfonyl)-2-fluoroaniline?
The canonical SMILES for 4-(3-ethylsulfanylpropylsulfonyl)-2-fluoroaniline is CCSCCCS(=O)(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 4-(3-ethylsulfanylpropylsulfonyl)-2-fluoroaniline?
The InChIKey is HTVQNTCMVHTSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO2S2/c1-2-16-6-3-7-17(14,15)9-4-5-11(13)10(12)8-9/h4-5,8H,2-3,6-7,13H2,1H3.
What are the key properties of 4-(3-ethylsulfanylpropylsulfonyl)-2-fluoroaniline?
4-(3-ethylsulfanylpropylsulfonyl)-2-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 4-(3-ethylsulfanylpropylsulfonyl)-2-fluoroaniline is sourced from PubChem (CID 113474815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).