3-fluoro-5-heptylsulfinylaniline

C13H20FNOS — CID 81181941

IUPAC3-fluoro-5-heptylsulfinylaniline
SMILESCCCCCCCS(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C13H20FNOS/c1-2-3-4-5-6-7-17(16)13-9-11(14)8-12(15)10-13/h8-10H,2-7,15H2,1H3
InChIKeyMSPGWFBBCZZSLF-UHFFFAOYSA-N
MW257.37 g/mol
LogP3.49
Rot. Bonds7

About 3-fluoro-5-heptylsulfinylaniline

3-fluoro-5-heptylsulfinylaniline (PubChem CID 81181941) has the molecular formula C13H20FNOS and a molecular weight of 257.37 g/mol. Its IUPAC name is 3-fluoro-5-heptylsulfinylaniline.

Molecular Properties

Compound Name3-fluoro-5-heptylsulfinylaniline
PubChem CID81181941
Molecular FormulaC13H20FNOS
Molecular Weight257.37 g/mol
Exact Mass257.12
IUPAC Name3-fluoro-5-heptylsulfinylaniline
SMILESCCCCCCCS(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C13H20FNOS/c1-2-3-4-5-6-7-17(16)13-9-11(14)8-12(15)10-13/h8-10H,2-7,15H2,1H3
InChIKeyMSPGWFBBCZZSLF-UHFFFAOYSA-N
XLogP3.49
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-ethoxypropylsulfinyl)-5-fluoroaniline
CID 81183099
2-fluoro-4-pentylsulfinylaniline
CID 81190922
3-(2-cyclopropylethylsulfinyl)-5-fluoroaniline
CID 81182349
3-fluoro-5-(2-pyrrolidin-1-ylethylsulfinyl)aniline
CID 114015324
4-fluoro-2-nonylsulfinylaniline
CID 81182991
octadecylsulfinylbenzene
CID 10937741
3-[2-(4-bromophenoxy)ethylsulfinyl]-5-fluoroaniline
CID 81181698
1-methyl-4-[(R)-octylsulfinyl]benzene
CID 135058529
3-fluoro-5-propan-2-ylsulfinylaniline
CID 81182017
4-methyl-3-nonylsulfinylaniline
CID 81191018
3-(3-amino-5-fluorophenyl)sulfinyl-N-cyclopropylpropanamide
CID 81181859
3-fluoro-5-(propylsulfinylmethyl)aniline
CID 112648873

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-heptylsulfinylaniline?
The IUPAC name of 3-fluoro-5-heptylsulfinylaniline (CID 81181941) is 3-fluoro-5-heptylsulfinylaniline.
What is the SMILES notation for 3-fluoro-5-heptylsulfinylaniline?
The canonical SMILES for 3-fluoro-5-heptylsulfinylaniline is CCCCCCCS(=O)c1cc(N)cc(F)c1.
What is the InChIKey of 3-fluoro-5-heptylsulfinylaniline?
The InChIKey is MSPGWFBBCZZSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNOS/c1-2-3-4-5-6-7-17(16)13-9-11(14)8-12(15)10-13/h8-10H,2-7,15H2,1H3.
What are the key properties of 3-fluoro-5-heptylsulfinylaniline?
3-fluoro-5-heptylsulfinylaniline has a molecular weight of 257.37 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-heptylsulfinylaniline is sourced from PubChem (CID 81181941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).