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

C12H16FNOS — CID 43303677

IUPAC3-fluoro-4-(oxan-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCC2CCCCO2)c(F)c1
InChIInChI=1S/C12H16FNOS/c13-11-7-9(14)4-5-12(11)16-8-10-3-1-2-6-15-10/h4-5,7,10H,1-3,6,8,14H2
InChIKeyGJZDCDNUMFFNLP-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.07
Rot. Bonds3

About 3-fluoro-4-(oxan-2-ylmethylsulfanyl)aniline

3-fluoro-4-(oxan-2-ylmethylsulfanyl)aniline (PubChem CID 43303677) has the molecular formula C12H16FNOS and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-fluoro-4-(oxan-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(oxan-2-ylmethylsulfanyl)aniline
PubChem CID43303677
Molecular FormulaC12H16FNOS
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC Name3-fluoro-4-(oxan-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCC2CCCCO2)c(F)c1
InChIInChI=1S/C12H16FNOS/c13-11-7-9(14)4-5-12(11)16-8-10-3-1-2-6-15-10/h4-5,7,10H,1-3,6,8,14H2
InChIKeyGJZDCDNUMFFNLP-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
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 3-fluoro-4-(oxan-2-ylmethylsulfanyl)aniline?
The IUPAC name of 3-fluoro-4-(oxan-2-ylmethylsulfanyl)aniline (CID 43303677) is 3-fluoro-4-(oxan-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 3-fluoro-4-(oxan-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 3-fluoro-4-(oxan-2-ylmethylsulfanyl)aniline is Nc1ccc(SCC2CCCCO2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(oxan-2-ylmethylsulfanyl)aniline?
The InChIKey is GJZDCDNUMFFNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNOS/c13-11-7-9(14)4-5-12(11)16-8-10-3-1-2-6-15-10/h4-5,7,10H,1-3,6,8,14H2.
What are the key properties of 3-fluoro-4-(oxan-2-ylmethylsulfanyl)aniline?
3-fluoro-4-(oxan-2-ylmethylsulfanyl)aniline has a molecular weight of 241.33 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(oxan-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 43303677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).