3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline

C10H9FN2OS — CID 106921777

IUPAC3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline
SMILESNc1cc(F)cc(CSc2ncco2)c1
InChIInChI=1S/C10H9FN2OS/c11-8-3-7(4-9(12)5-8)6-15-10-13-1-2-14-10/h1-5H,6,12H2
InChIKeyPDHOWEVLLCPAEE-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.69
Rot. Bonds3

About 3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline

3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline (PubChem CID 106921777) has the molecular formula C10H9FN2OS and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline
PubChem CID106921777
Molecular FormulaC10H9FN2OS
Molecular Weight224.26 g/mol
Exact Mass224.04
IUPAC Name3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline
SMILESNc1cc(F)cc(CSc2ncco2)c1
InChIInChI=1S/C10H9FN2OS/c11-8-3-7(4-9(12)5-8)6-15-10-13-1-2-14-10/h1-5H,6,12H2
InChIKeyPDHOWEVLLCPAEE-UHFFFAOYSA-N
XLogP2.69
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3-oxazole
CID 106924329
3-fluoro-5-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921372
3-fluoro-5-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 112647362
3,5-difluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921442
2-[(5-bromofuran-3-yl)methylsulfanyl]-1,3-oxazole
CID 130685156
[4-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]methanol
CID 106923568
5-fluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 106926129
2-nitro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106925531
4-(1,3-oxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile
CID 106922512
3-[(4-bromophenyl)sulfanylmethyl]-5-fluoroaniline
CID 112647321
6-methyl-2-(1,3-oxazol-2-ylsulfanylmethyl)pyrimidin-4-amine
CID 106925561
4-chloro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921858

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline?
The IUPAC name of 3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline (CID 106921777) is 3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline.
What is the SMILES notation for 3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline?
The canonical SMILES for 3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline is Nc1cc(F)cc(CSc2ncco2)c1.
What is the InChIKey of 3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline?
The InChIKey is PDHOWEVLLCPAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2OS/c11-8-3-7(4-9(12)5-8)6-15-10-13-1-2-14-10/h1-5H,6,12H2.
What are the key properties of 3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline?
3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline has a molecular weight of 224.26 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline is sourced from PubChem (CID 106921777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).