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

C11H7FN2OS — CID 106922489

IUPAC3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1cc(F)cc(CSc2ncco2)c1
InChIInChI=1S/C11H7FN2OS/c12-10-4-8(6-13)3-9(5-10)7-16-11-14-1-2-15-11/h1-5H,7H2
InChIKeyNSEYIOIRTLBJLC-UHFFFAOYSA-N
MW234.26 g/mol
LogP2.98
Rot. Bonds3

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

3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile (PubChem CID 106922489) has the molecular formula C11H7FN2OS and a molecular weight of 234.26 g/mol. Its IUPAC name is 3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile
PubChem CID106922489
Molecular FormulaC11H7FN2OS
Molecular Weight234.26 g/mol
Exact Mass234.03
IUPAC Name3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1cc(F)cc(CSc2ncco2)c1
InChIInChI=1S/C11H7FN2OS/c12-10-4-8(6-13)3-9(5-10)7-16-11-14-1-2-15-11/h1-5H,7H2
InChIKeyNSEYIOIRTLBJLC-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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile (CID 106922489) is 3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile is N#Cc1cc(F)cc(CSc2ncco2)c1.
What is the InChIKey of 3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile?
The InChIKey is NSEYIOIRTLBJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2OS/c12-10-4-8(6-13)3-9(5-10)7-16-11-14-1-2-15-11/h1-5H,7H2.
What are the key properties of 3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile?
3-fluoro-5-(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 3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 106922489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).