3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile

C11H6F2N2OS — CID 106922397

IUPAC3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
SMILESCc1coc(Sc2c(F)cc(C#N)cc2F)n1
InChIInChI=1S/C11H6F2N2OS/c1-6-5-16-11(15-6)17-10-8(12)2-7(4-14)3-9(10)13/h2-3,5H,1H3
InChIKeyDACLQTZIPGXXKV-UHFFFAOYSA-N
MW252.25 g/mol
LogP3.28
Rot. Bonds2

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

3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile (PubChem CID 106922397) has the molecular formula C11H6F2N2OS and a molecular weight of 252.25 g/mol. Its IUPAC name is 3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
PubChem CID106922397
Molecular FormulaC11H6F2N2OS
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Name3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
SMILESCc1coc(Sc2c(F)cc(C#N)cc2F)n1
InChIInChI=1S/C11H6F2N2OS/c1-6-5-16-11(15-6)17-10-8(12)2-7(4-14)3-9(10)13/h2-3,5H,1H3
InChIKeyDACLQTZIPGXXKV-UHFFFAOYSA-N
XLogP3.28
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-Fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
CID 103525447
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-Methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
CID 106922422
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile
CID 106922423
5-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
CID 106922426
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

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile (CID 106922397) is 3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile is Cc1coc(Sc2c(F)cc(C#N)cc2F)n1.
What is the InChIKey of 3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile?
The InChIKey is DACLQTZIPGXXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N2OS/c1-6-5-16-11(15-6)17-10-8(12)2-7(4-14)3-9(10)13/h2-3,5H,1H3.
What are the key properties of 3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile?
3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile has a molecular weight of 252.25 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 106922397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).