3-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]aniline

C15H16FNOS — CID 82182902

IUPAC3-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]aniline
SMILESNc1cccc(OCCSCc2ccc(F)cc2)c1
InChIInChI=1S/C15H16FNOS/c16-13-6-4-12(5-7-13)11-19-9-8-18-15-3-1-2-14(17)10-15/h1-7,10H,8-9,11,17H2
InChIKeySLOSTINQHJHWNZ-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.72
Rot. Bonds6

About 3-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]aniline

3-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]aniline (PubChem CID 82182902) has the molecular formula C15H16FNOS and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]aniline.

Molecular Properties

Compound Name3-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]aniline
PubChem CID82182902
Molecular FormulaC15H16FNOS
Molecular Weight277.36 g/mol
Exact Mass277.09
IUPAC Name3-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]aniline
SMILESNc1cccc(OCCSCc2ccc(F)cc2)c1
InChIInChI=1S/C15H16FNOS/c16-13-6-4-12(5-7-13)11-19-9-8-18-15-3-1-2-14(17)10-15/h1-7,10H,8-9,11,17H2
InChIKeySLOSTINQHJHWNZ-UHFFFAOYSA-N
XLogP3.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(3-aminophenoxy)ethylsulfanylmethyl]benzonitrile
CID 82182919
3-[2-(4-fluorophenoxy)ethylsulfanyl]aniline
CID 79134561
3-[2-(2-methylpropylsulfanyl)ethoxy]aniline
CID 43366405
3-[3-(2,4-difluorophenyl)sulfanylpropoxy]aniline
CID 43366429
3-(3-ethylsulfanylpropoxy)aniline
CID 43366378
[4-(2-benzylsulfanylethoxy)phenyl]methanamine
CID 43530207
methyl 3-[2-(3-aminophenoxy)ethylsulfanyl]propanoate
CID 43617683
4-[(4-fluorophenyl)methylsulfanylmethyl]aniline
CID 82177943
4-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-1,3-dihydroimidazol-2-one
CID 175502426
3-(5-fluoropentoxy)aniline
CID 66646082
[3-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine
CID 62770390
2-[4-(3-aminophenoxy)butoxy]aniline
CID 146356304

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]aniline?
The IUPAC name of 3-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]aniline (CID 82182902) is 3-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]aniline.
What is the SMILES notation for 3-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]aniline?
The canonical SMILES for 3-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]aniline is Nc1cccc(OCCSCc2ccc(F)cc2)c1.
What is the InChIKey of 3-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]aniline?
The InChIKey is SLOSTINQHJHWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNOS/c16-13-6-4-12(5-7-13)11-19-9-8-18-15-3-1-2-14(17)10-15/h1-7,10H,8-9,11,17H2.
What are the key properties of 3-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]aniline?
3-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]aniline has a molecular weight of 277.36 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]aniline is sourced from PubChem (CID 82182902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).