4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzonitrile

C12H8F2N2OS — CID 106922436

IUPAC4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzonitrile
SMILESCc1nc(Sc2c(F)cc(C#N)cc2F)oc1C
InChIInChI=1S/C12H8F2N2OS/c1-6-7(2)17-12(16-6)18-11-9(13)3-8(5-15)4-10(11)14/h3-4H,1-2H3
InChIKeyGYLKJGBLYHNNJC-UHFFFAOYSA-N
MW266.27 g/mol
LogP3.59
Rot. Bonds2

About 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzonitrile

4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzonitrile (PubChem CID 106922436) has the molecular formula C12H8F2N2OS and a molecular weight of 266.27 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzonitrile
PubChem CID106922436
Molecular FormulaC12H8F2N2OS
Molecular Weight266.27 g/mol
Exact Mass266.03
IUPAC Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzonitrile
SMILESCc1nc(Sc2c(F)cc(C#N)cc2F)oc1C
InChIInChI=1S/C12H8F2N2OS/c1-6-7(2)17-12(16-6)18-11-9(13)3-8(5-15)4-10(11)14/h3-4H,1-2H3
InChIKeyGYLKJGBLYHNNJC-UHFFFAOYSA-N
XLogP3.59
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,3-Difluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
CID 60436709
3-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile
CID 94147600
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
3,5-Difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
CID 106922397
3-Fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
CID 106922405
3-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
CID 106922412
5-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
CID 106922415
3-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile
CID 106922442
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzonitrile
CID 106922449
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile
CID 106922451

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzonitrile (CID 106922436) is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzonitrile is Cc1nc(Sc2c(F)cc(C#N)cc2F)oc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzonitrile?
The InChIKey is GYLKJGBLYHNNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2OS/c1-6-7(2)17-12(16-6)18-11-9(13)3-8(5-15)4-10(11)14/h3-4H,1-2H3.
What are the key properties of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzonitrile?
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzonitrile has a molecular weight of 266.27 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 106922436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).