3-(2-ethylbutylsulfanyl)-5-fluoroaniline

C12H18FNS — CID 82927999

IUPAC3-(2-ethylbutylsulfanyl)-5-fluoroaniline
SMILESCCC(CC)CSc1cc(N)cc(F)c1
InChIInChI=1S/C12H18FNS/c1-3-9(4-2)8-15-12-6-10(13)5-11(14)7-12/h5-7,9H,3-4,8,14H2,1-2H3
InChIKeyGKHVFWBDFHSWTA-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.94
Rot. Bonds5

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

3-(2-ethylbutylsulfanyl)-5-fluoroaniline (PubChem CID 82927999) has the molecular formula C12H18FNS and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-(2-ethylbutylsulfanyl)-5-fluoroaniline.

Molecular Properties

Compound Name3-(2-ethylbutylsulfanyl)-5-fluoroaniline
PubChem CID82927999
Molecular FormulaC12H18FNS
Molecular Weight227.35 g/mol
Exact Mass227.11
IUPAC Name3-(2-ethylbutylsulfanyl)-5-fluoroaniline
SMILESCCC(CC)CSc1cc(N)cc(F)c1
InChIInChI=1S/C12H18FNS/c1-3-9(4-2)8-15-12-6-10(13)5-11(14)7-12/h5-7,9H,3-4,8,14H2,1-2H3
InChIKeyGKHVFWBDFHSWTA-UHFFFAOYSA-N
XLogP3.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbutylsulfanyl)-5-fluoroaniline?
The IUPAC name of 3-(2-ethylbutylsulfanyl)-5-fluoroaniline (CID 82927999) is 3-(2-ethylbutylsulfanyl)-5-fluoroaniline.
What is the SMILES notation for 3-(2-ethylbutylsulfanyl)-5-fluoroaniline?
The canonical SMILES for 3-(2-ethylbutylsulfanyl)-5-fluoroaniline is CCC(CC)CSc1cc(N)cc(F)c1.
What is the InChIKey of 3-(2-ethylbutylsulfanyl)-5-fluoroaniline?
The InChIKey is GKHVFWBDFHSWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNS/c1-3-9(4-2)8-15-12-6-10(13)5-11(14)7-12/h5-7,9H,3-4,8,14H2,1-2H3.
What are the key properties of 3-(2-ethylbutylsulfanyl)-5-fluoroaniline?
3-(2-ethylbutylsulfanyl)-5-fluoroaniline has a molecular weight of 227.35 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylbutylsulfanyl)-5-fluoroaniline is sourced from PubChem (CID 82927999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).