N-(3-ethylsulfanylpropyl)-4-fluoroaniline

C11H16FNS — CID 12850647

IUPACN-(3-ethylsulfanylpropyl)-4-fluoroaniline
SMILESCCSCCCNc1ccc(F)cc1
InChIInChI=1S/C11H16FNS/c1-2-14-9-3-8-13-11-6-4-10(12)5-7-11/h4-7,13H,2-3,8-9H2,1H3
InChIKeyQTISFYJIJPUSJG-UHFFFAOYSA-N
MW213.32 g/mol
LogP3.38
Rot. Bonds6

About N-(3-ethylsulfanylpropyl)-4-fluoroaniline

N-(3-ethylsulfanylpropyl)-4-fluoroaniline (PubChem CID 12850647) has the molecular formula C11H16FNS and a molecular weight of 213.32 g/mol. Its IUPAC name is N-(3-ethylsulfanylpropyl)-4-fluoroaniline.

Molecular Properties

Compound NameN-(3-ethylsulfanylpropyl)-4-fluoroaniline
PubChem CID12850647
Molecular FormulaC11H16FNS
Molecular Weight213.32 g/mol
Exact Mass213.10
IUPAC NameN-(3-ethylsulfanylpropyl)-4-fluoroaniline
SMILESCCSCCCNc1ccc(F)cc1
InChIInChI=1S/C11H16FNS/c1-2-14-9-3-8-13-11-6-4-10(12)5-7-11/h4-7,13H,2-3,8-9H2,1H3
InChIKeyQTISFYJIJPUSJG-UHFFFAOYSA-N
XLogP3.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanylpropyl)-4-fluoroaniline?
The IUPAC name of N-(3-ethylsulfanylpropyl)-4-fluoroaniline (CID 12850647) is N-(3-ethylsulfanylpropyl)-4-fluoroaniline.
What is the SMILES notation for N-(3-ethylsulfanylpropyl)-4-fluoroaniline?
The canonical SMILES for N-(3-ethylsulfanylpropyl)-4-fluoroaniline is CCSCCCNc1ccc(F)cc1.
What is the InChIKey of N-(3-ethylsulfanylpropyl)-4-fluoroaniline?
The InChIKey is QTISFYJIJPUSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNS/c1-2-14-9-3-8-13-11-6-4-10(12)5-7-11/h4-7,13H,2-3,8-9H2,1H3.
What are the key properties of N-(3-ethylsulfanylpropyl)-4-fluoroaniline?
N-(3-ethylsulfanylpropyl)-4-fluoroaniline has a molecular weight of 213.32 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanylpropyl)-4-fluoroaniline is sourced from PubChem (CID 12850647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).