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

C11H14FNOS — CID 43303828

IUPAC3-fluoro-4-(oxolan-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCC2CCCO2)c(F)c1
InChIInChI=1S/C11H14FNOS/c12-10-6-8(13)3-4-11(10)15-7-9-2-1-5-14-9/h3-4,6,9H,1-2,5,7,13H2
InChIKeyITWGTJYTPQAIET-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.68
Rot. Bonds3

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

3-fluoro-4-(oxolan-2-ylmethylsulfanyl)aniline (PubChem CID 43303828) has the molecular formula C11H14FNOS and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-fluoro-4-(oxolan-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(oxolan-2-ylmethylsulfanyl)aniline
PubChem CID43303828
Molecular FormulaC11H14FNOS
Molecular Weight227.30 g/mol
Exact Mass227.08
IUPAC Name3-fluoro-4-(oxolan-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCC2CCCO2)c(F)c1
InChIInChI=1S/C11H14FNOS/c12-10-6-8(13)3-4-11(10)15-7-9-2-1-5-14-9/h3-4,6,9H,1-2,5,7,13H2
InChIKeyITWGTJYTPQAIET-UHFFFAOYSA-N
XLogP2.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.68
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-(oxolan-2-ylmethylsulfanyl)aniline?
The IUPAC name of 3-fluoro-4-(oxolan-2-ylmethylsulfanyl)aniline (CID 43303828) is 3-fluoro-4-(oxolan-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 3-fluoro-4-(oxolan-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 3-fluoro-4-(oxolan-2-ylmethylsulfanyl)aniline is Nc1ccc(SCC2CCCO2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(oxolan-2-ylmethylsulfanyl)aniline?
The InChIKey is ITWGTJYTPQAIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNOS/c12-10-6-8(13)3-4-11(10)15-7-9-2-1-5-14-9/h3-4,6,9H,1-2,5,7,13H2.
What are the key properties of 3-fluoro-4-(oxolan-2-ylmethylsulfanyl)aniline?
3-fluoro-4-(oxolan-2-ylmethylsulfanyl)aniline has a molecular weight of 227.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(oxolan-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 43303828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).