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

C12H9FN2OS — CID 106922442

IUPAC3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile
SMILESCc1nc(Sc2cc(F)cc(C#N)c2)oc1C
InChIInChI=1S/C12H9FN2OS/c1-7-8(2)16-12(15-7)17-11-4-9(6-14)3-10(13)5-11/h3-5H,1-2H3
InChIKeyQSLSHKMWWDGUAB-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.45
Rot. Bonds2

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

3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile (PubChem CID 106922442) has the molecular formula C12H9FN2OS and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile
PubChem CID106922442
Molecular FormulaC12H9FN2OS
Molecular Weight248.28 g/mol
Exact Mass248.04
IUPAC Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile
SMILESCc1nc(Sc2cc(F)cc(C#N)c2)oc1C
InChIInChI=1S/C12H9FN2OS/c1-7-8(2)16-12(15-7)17-11-4-9(6-14)3-10(13)5-11/h3-5H,1-2H3
InChIKeyQSLSHKMWWDGUAB-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile (CID 106922442) is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile is Cc1nc(Sc2cc(F)cc(C#N)c2)oc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile?
The InChIKey is QSLSHKMWWDGUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2OS/c1-7-8(2)16-12(15-7)17-11-4-9(6-14)3-10(13)5-11/h3-5H,1-2H3.
What are the key properties of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile?
3-[(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 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorobenzonitrile is sourced from PubChem (CID 106922442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).