4-(1,3-oxazol-2-ylsulfanyl)butan-2-one

C7H9NO2S — CID 106923954

IUPAC4-(1,3-oxazol-2-ylsulfanyl)butan-2-one
SMILESCC(=O)CCSc1ncco1
InChIInChI=1S/C7H9NO2S/c1-6(9)2-5-11-7-8-3-4-10-7/h3-4H,2,5H2,1H3
InChIKeyVAGRPDJHGSDMTA-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.75
Rot. Bonds4

About 4-(1,3-oxazol-2-ylsulfanyl)butan-2-one

4-(1,3-oxazol-2-ylsulfanyl)butan-2-one (PubChem CID 106923954) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 4-(1,3-oxazol-2-ylsulfanyl)butan-2-one.

Molecular Properties

Compound Name4-(1,3-oxazol-2-ylsulfanyl)butan-2-one
PubChem CID106923954
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name4-(1,3-oxazol-2-ylsulfanyl)butan-2-one
SMILESCC(=O)CCSc1ncco1
InChIInChI=1S/C7H9NO2S/c1-6(9)2-5-11-7-8-3-4-10-7/h3-4H,2,5H2,1H3
InChIKeyVAGRPDJHGSDMTA-UHFFFAOYSA-N
XLogP1.75
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-oxazol-2-ylsulfanyl)butan-2-one?
The IUPAC name of 4-(1,3-oxazol-2-ylsulfanyl)butan-2-one (CID 106923954) is 4-(1,3-oxazol-2-ylsulfanyl)butan-2-one.
What is the SMILES notation for 4-(1,3-oxazol-2-ylsulfanyl)butan-2-one?
The canonical SMILES for 4-(1,3-oxazol-2-ylsulfanyl)butan-2-one is CC(=O)CCSc1ncco1.
What is the InChIKey of 4-(1,3-oxazol-2-ylsulfanyl)butan-2-one?
The InChIKey is VAGRPDJHGSDMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-6(9)2-5-11-7-8-3-4-10-7/h3-4H,2,5H2,1H3.
What are the key properties of 4-(1,3-oxazol-2-ylsulfanyl)butan-2-one?
4-(1,3-oxazol-2-ylsulfanyl)butan-2-one has a molecular weight of 171.22 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-oxazol-2-ylsulfanyl)butan-2-one is sourced from PubChem (CID 106923954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).