3-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline

C11H11FN2OS — CID 43303773

IUPAC3-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline
SMILESCc1cc(CSc2ccc(N)cc2F)on1
InChIInChI=1S/C11H11FN2OS/c1-7-4-9(15-14-7)6-16-11-3-2-8(13)5-10(11)12/h2-5H,6,13H2,1H3
InChIKeyXJNVTZPGXGJPHR-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.00
Rot. Bonds3

About 3-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline

3-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline (PubChem CID 43303773) has the molecular formula C11H11FN2OS and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline
PubChem CID43303773
Molecular FormulaC11H11FN2OS
Molecular Weight238.29 g/mol
Exact Mass238.06
IUPAC Name3-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline
SMILESCc1cc(CSc2ccc(N)cc2F)on1
InChIInChI=1S/C11H11FN2OS/c1-7-4-9(15-14-7)6-16-11-3-2-8(13)5-10(11)12/h2-5H,6,13H2,1H3
InChIKeyXJNVTZPGXGJPHR-UHFFFAOYSA-N
XLogP3.00
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 3-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline (CID 43303773) is 3-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline is Cc1cc(CSc2ccc(N)cc2F)on1.
What is the InChIKey of 3-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline?
The InChIKey is XJNVTZPGXGJPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2OS/c1-7-4-9(15-14-7)6-16-11-3-2-8(13)5-10(11)12/h2-5H,6,13H2,1H3.
What are the key properties of 3-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline?
3-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline has a molecular weight of 238.29 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43303773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).