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

C12H9FN2OS — CID 106922451

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile
SMILESCc1nc(Sc2ccc(F)cc2C#N)oc1C
InChIInChI=1S/C12H9FN2OS/c1-7-8(2)16-12(15-7)17-11-4-3-10(13)5-9(11)6-14/h3-5H,1-2H3
InChIKeyZCHDTXBWOREYPK-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.45
Rot. Bonds2

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile (PubChem CID 106922451) has the molecular formula C12H9FN2OS and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile
PubChem CID106922451
Molecular FormulaC12H9FN2OS
Molecular Weight248.28 g/mol
Exact Mass248.04
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile
SMILESCc1nc(Sc2ccc(F)cc2C#N)oc1C
InChIInChI=1S/C12H9FN2OS/c1-7-8(2)16-12(15-7)17-11-4-3-10(13)5-9(11)6-14/h3-5H,1-2H3
InChIKeyZCHDTXBWOREYPK-UHFFFAOYSA-N
XLogP3.45
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.45
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
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,5-difluorobenzonitrile
CID 106922436
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile (CID 106922451) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile is Cc1nc(Sc2ccc(F)cc2C#N)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile?
The InChIKey is ZCHDTXBWOREYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2OS/c1-7-8(2)16-12(15-7)17-11-4-3-10(13)5-9(11)6-14/h3-5H,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile has a molecular weight of 248.28 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile is sourced from PubChem (CID 106922451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).