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

C13H11FN2OS — CID 103759993

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESCc1nc(SCc2cc(F)ccc2C#N)oc1C
InChIInChI=1S/C13H11FN2OS/c1-8-9(2)17-13(16-8)18-7-11-5-12(14)4-3-10(11)6-15/h3-5H,7H2,1-2H3
InChIKeyWAVZSHXWVUMRJB-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.59
Rot. Bonds3

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile (PubChem CID 103759993) has the molecular formula C13H11FN2OS and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile
PubChem CID103759993
Molecular FormulaC13H11FN2OS
Molecular Weight262.31 g/mol
Exact Mass262.06
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESCc1nc(SCc2cc(F)ccc2C#N)oc1C
InChIInChI=1S/C13H11FN2OS/c1-8-9(2)17-13(16-8)18-7-11-5-12(14)4-3-10(11)6-15/h3-5H,7H2,1-2H3
InChIKeyWAVZSHXWVUMRJB-UHFFFAOYSA-N
XLogP3.59
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-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 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile (CID 103759993) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile is Cc1nc(SCc2cc(F)ccc2C#N)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The InChIKey is WAVZSHXWVUMRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2OS/c1-8-9(2)17-13(16-8)18-7-11-5-12(14)4-3-10(11)6-15/h3-5H,7H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile has a molecular weight of 262.31 g/mol, XLogP of 3.59, 3 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)sulfanylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 103759993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).