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

C13H13NO2S — CID 106923049

IUPAC1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nc(C)c(C)o2)cc1
InChIInChI=1S/C13H13NO2S/c1-8-10(3)16-13(14-8)17-12-6-4-11(5-7-12)9(2)15/h4-7H,1-3H3
InChIKeyRYADBIFUHQKUHM-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.65
Rot. Bonds3

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

1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone (PubChem CID 106923049) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone
PubChem CID106923049
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nc(C)c(C)o2)cc1
InChIInChI=1S/C13H13NO2S/c1-8-10(3)16-13(14-8)17-12-6-4-11(5-7-12)9(2)15/h4-7H,1-3H3
InChIKeyRYADBIFUHQKUHM-UHFFFAOYSA-N
XLogP3.65
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone (CID 106923049) is 1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone is CC(=O)c1ccc(Sc2nc(C)c(C)o2)cc1.
What is the InChIKey of 1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone?
The InChIKey is RYADBIFUHQKUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-8-10(3)16-13(14-8)17-12-6-4-11(5-7-12)9(2)15/h4-7H,1-3H3.
What are the key properties of 1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone?
1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone has a molecular weight of 247.32 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone is sourced from PubChem (CID 106923049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).