2-(2-ethylsulfanylethyl)-4-fluoroaniline

C10H14FNS — CID 70246238

IUPAC2-(2-ethylsulfanylethyl)-4-fluoroaniline
SMILESCCSCCc1cc(F)ccc1N
InChIInChI=1S/C10H14FNS/c1-2-13-6-5-8-7-9(11)3-4-10(8)12/h3-4,7H,2,5-6,12H2,1H3
InChIKeyROBXRHACWAQQNG-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.70
Rot. Bonds4

About 2-(2-ethylsulfanylethyl)-4-fluoroaniline

2-(2-ethylsulfanylethyl)-4-fluoroaniline (PubChem CID 70246238) has the molecular formula C10H14FNS and a molecular weight of 199.29 g/mol. Its IUPAC name is 2-(2-ethylsulfanylethyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-(2-ethylsulfanylethyl)-4-fluoroaniline
PubChem CID70246238
Molecular FormulaC10H14FNS
Molecular Weight199.29 g/mol
Exact Mass199.08
IUPAC Name2-(2-ethylsulfanylethyl)-4-fluoroaniline
SMILESCCSCCc1cc(F)ccc1N
InChIInChI=1S/C10H14FNS/c1-2-13-6-5-8-7-9(11)3-4-10(8)12/h3-4,7H,2,5-6,12H2,1H3
InChIKeyROBXRHACWAQQNG-UHFFFAOYSA-N
XLogP2.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanylethyl)-4-fluoroaniline?
The IUPAC name of 2-(2-ethylsulfanylethyl)-4-fluoroaniline (CID 70246238) is 2-(2-ethylsulfanylethyl)-4-fluoroaniline.
What is the SMILES notation for 2-(2-ethylsulfanylethyl)-4-fluoroaniline?
The canonical SMILES for 2-(2-ethylsulfanylethyl)-4-fluoroaniline is CCSCCc1cc(F)ccc1N.
What is the InChIKey of 2-(2-ethylsulfanylethyl)-4-fluoroaniline?
The InChIKey is ROBXRHACWAQQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNS/c1-2-13-6-5-8-7-9(11)3-4-10(8)12/h3-4,7H,2,5-6,12H2,1H3.
What are the key properties of 2-(2-ethylsulfanylethyl)-4-fluoroaniline?
2-(2-ethylsulfanylethyl)-4-fluoroaniline has a molecular weight of 199.29 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylethyl)-4-fluoroaniline is sourced from PubChem (CID 70246238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).