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

C8H11NO2S — CID 9458478

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSc1nc(C)c(C)o1
InChIInChI=1S/C8H11NO2S/c1-5(10)4-12-8-9-6(2)7(3)11-8/h4H2,1-3H3
InChIKeyHANXKAMDHIOAKE-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.97
Rot. Bonds3

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

1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-2-one (PubChem CID 9458478) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-2-one
PubChem CID9458478
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSc1nc(C)c(C)o1
InChIInChI=1S/C8H11NO2S/c1-5(10)4-12-8-9-6(2)7(3)11-8/h4H2,1-3H3
InChIKeyHANXKAMDHIOAKE-UHFFFAOYSA-N
XLogP1.97
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-2-one?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-2-one (CID 9458478) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-2-one.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-2-one?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-2-one is CC(=O)CSc1nc(C)c(C)o1.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-2-one?
The InChIKey is HANXKAMDHIOAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-5(10)4-12-8-9-6(2)7(3)11-8/h4H2,1-3H3.
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-2-one?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-2-one has a molecular weight of 185.25 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-2-one is sourced from PubChem (CID 9458478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).