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

C11H7FN2OS — CID 106922412

IUPAC3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
SMILESCc1coc(Sc2ccc(C#N)cc2F)n1
InChIInChI=1S/C11H7FN2OS/c1-7-6-15-11(14-7)16-10-3-2-8(5-13)4-9(10)12/h2-4,6H,1H3
InChIKeyQBUJBHJWWXNISO-UHFFFAOYSA-N
MW234.25 g/mol
LogP3.14
Rot. Bonds2

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

3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile (PubChem CID 106922412) has the molecular formula C11H7FN2OS and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
PubChem CID106922412
Molecular FormulaC11H7FN2OS
Molecular Weight234.25 g/mol
Exact Mass234.03
IUPAC Name3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
SMILESCc1coc(Sc2ccc(C#N)cc2F)n1
InChIInChI=1S/C11H7FN2OS/c1-7-6-15-11(14-7)16-10-3-2-8(5-13)4-9(10)12/h2-4,6H,1H3
InChIKeyQBUJBHJWWXNISO-UHFFFAOYSA-N
XLogP3.14
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 53.14
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-4-(1,3-oxazol-2-ylsulfanyl)benzonitrile
CID 106922369
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
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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile (CID 106922412) is 3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile is Cc1coc(Sc2ccc(C#N)cc2F)n1.
What is the InChIKey of 3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile?
The InChIKey is QBUJBHJWWXNISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2OS/c1-7-6-15-11(14-7)16-10-3-2-8(5-13)4-9(10)12/h2-4,6H,1H3.
What are the key properties of 3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile?
3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile has a molecular weight of 234.25 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 106922412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).