5-fluoro-2-(oxan-4-ylmethylsulfanyl)aniline

C12H16FNOS — CID 62386426

IUPAC5-fluoro-2-(oxan-4-ylmethylsulfanyl)aniline
SMILESNc1cc(F)ccc1SCC1CCOCC1
InChIInChI=1S/C12H16FNOS/c13-10-1-2-12(11(14)7-10)16-8-9-3-5-15-6-4-9/h1-2,7,9H,3-6,8,14H2
InChIKeyHOQHZVZUDQIWRQ-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.93
Rot. Bonds3

About 5-fluoro-2-(oxan-4-ylmethylsulfanyl)aniline

5-fluoro-2-(oxan-4-ylmethylsulfanyl)aniline (PubChem CID 62386426) has the molecular formula C12H16FNOS and a molecular weight of 241.33 g/mol. Its IUPAC name is 5-fluoro-2-(oxan-4-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name5-fluoro-2-(oxan-4-ylmethylsulfanyl)aniline
PubChem CID62386426
Molecular FormulaC12H16FNOS
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC Name5-fluoro-2-(oxan-4-ylmethylsulfanyl)aniline
SMILESNc1cc(F)ccc1SCC1CCOCC1
InChIInChI=1S/C12H16FNOS/c13-10-1-2-12(11(14)7-10)16-8-9-3-5-15-6-4-9/h1-2,7,9H,3-6,8,14H2
InChIKeyHOQHZVZUDQIWRQ-UHFFFAOYSA-N
XLogP2.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(oxan-4-ylmethylsulfanyl)aniline?
The IUPAC name of 5-fluoro-2-(oxan-4-ylmethylsulfanyl)aniline (CID 62386426) is 5-fluoro-2-(oxan-4-ylmethylsulfanyl)aniline.
What is the SMILES notation for 5-fluoro-2-(oxan-4-ylmethylsulfanyl)aniline?
The canonical SMILES for 5-fluoro-2-(oxan-4-ylmethylsulfanyl)aniline is Nc1cc(F)ccc1SCC1CCOCC1.
What is the InChIKey of 5-fluoro-2-(oxan-4-ylmethylsulfanyl)aniline?
The InChIKey is HOQHZVZUDQIWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNOS/c13-10-1-2-12(11(14)7-10)16-8-9-3-5-15-6-4-9/h1-2,7,9H,3-6,8,14H2.
What are the key properties of 5-fluoro-2-(oxan-4-ylmethylsulfanyl)aniline?
5-fluoro-2-(oxan-4-ylmethylsulfanyl)aniline has a molecular weight of 241.33 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(oxan-4-ylmethylsulfanyl)aniline is sourced from PubChem (CID 62386426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).