3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile

C12H9FN2OS — CID 106922531

IUPAC3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1coc(SCc2cc(F)cc(C#N)c2)n1
InChIInChI=1S/C12H9FN2OS/c1-8-6-16-12(15-8)17-7-10-2-9(5-14)3-11(13)4-10/h2-4,6H,7H2,1H3
InChIKeyRRMLFOGFYGWCJD-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.29
Rot. Bonds3

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

3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 106922531) has the molecular formula C12H9FN2OS and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
PubChem CID106922531
Molecular FormulaC12H9FN2OS
Molecular Weight248.28 g/mol
Exact Mass248.04
IUPAC Name3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1coc(SCc2cc(F)cc(C#N)c2)n1
InChIInChI=1S/C12H9FN2OS/c1-8-6-16-12(15-8)17-7-10-2-9(5-14)3-11(13)4-10/h2-4,6H,7H2,1H3
InChIKeyRRMLFOGFYGWCJD-UHFFFAOYSA-N
XLogP3.29
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile
CID 94147600
2-Fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
CID 99825618
4-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
CID 103520148
4-Fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
CID 103520157
2-[(3-Bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 103520173
2-[(2-Bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 103520217
2-[(3-Bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 103520270
2-[(4-Bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 103520278
2-Fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
CID 103525447
5-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzonitrile
CID 103758868
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile
CID 103759993
2-[(3-Bromo-2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 106270298

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile (CID 106922531) is 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile is Cc1coc(SCc2cc(F)cc(C#N)c2)n1.
What is the InChIKey of 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is RRMLFOGFYGWCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2OS/c1-8-6-16-12(15-8)17-7-10-2-9(5-14)3-11(13)4-10/h2-4,6H,7H2,1H3.
What are the key properties of 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile?
3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 248.28 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 106922531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).