4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile

C11H7FN2OS — CID 106922463

IUPAC4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccc(F)c(CSc2ncco2)c1
InChIInChI=1S/C11H7FN2OS/c12-10-2-1-8(6-13)5-9(10)7-16-11-14-3-4-15-11/h1-5H,7H2
InChIKeyILELEYFKHWHDNU-UHFFFAOYSA-N
MW234.26 g/mol
LogP2.98
Rot. Bonds3

About 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile

4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile (PubChem CID 106922463) has the molecular formula C11H7FN2OS and a molecular weight of 234.26 g/mol. Its IUPAC name is 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile
PubChem CID106922463
Molecular FormulaC11H7FN2OS
Molecular Weight234.26 g/mol
Exact Mass234.03
IUPAC Name4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccc(F)c(CSc2ncco2)c1
InChIInChI=1S/C11H7FN2OS/c12-10-2-1-8(6-13)5-9(10)7-16-11-14-3-4-15-11/h1-5H,7H2
InChIKeyILELEYFKHWHDNU-UHFFFAOYSA-N
XLogP2.98
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,6-Difluoro-3-methylphenyl)methylsulfinyl]-1,3-oxazole
CID 67022440
2-[(2,6-Difluorophenyl)methylsulfanyl]-1,3-oxazole
CID 67022476
2-[(2,6-Difluoro-3-methylphenyl)methylsulfanyl]-1,3-oxazole
CID 67022564
2-[(2,5-Difluorophenyl)methylsulfinyl]-1,3-oxazole
CID 67022566
2-[(2,6-Difluoro-3-methylphenyl)methylsulfonyl]-1,3-oxazole
CID 67022678
2-[(2,6-Difluorophenyl)methylsulfinyl]-1,3-oxazole
CID 67022683
2-[(2-Chloro-3,6-difluorophenyl)methylsulfanyl]-1,3-oxazole
CID 67022689
2-[(2,6-Difluorophenyl)methylsulfonyl]-1,3-oxazole
CID 67022707
2-[(2,5-Difluorophenyl)methylsulfonyl]-1,3-oxazole
CID 67022731
2-[(2,5-Difluorophenyl)methylsulfanyl]-1,3-oxazole
CID 67022830
2-[(3-Bromo-2,6-difluorophenyl)methylsulfanyl]-1,3-oxazole
CID 106270296
2-Fluoro-6-(1,3-oxazol-2-ylsulfanyl)benzonitrile
CID 106898488

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile (CID 106922463) is 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile is N#Cc1ccc(F)c(CSc2ncco2)c1.
What is the InChIKey of 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile?
The InChIKey is ILELEYFKHWHDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2OS/c12-10-2-1-8(6-13)5-9(10)7-16-11-14-3-4-15-11/h1-5H,7H2.
What are the key properties of 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile?
4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile has a molecular weight of 234.26 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 106922463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).