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

C9H15NO2S — CID 169104086

IUPACethane;4-(1,3-oxazol-2-ylsulfanyl)butan-2-one
SMILESCC.CC(=O)CCSc1ncco1
InChIInChI=1S/C7H9NO2S.C2H6/c1-6(9)2-5-11-7-8-3-4-10-7;1-2/h3-4H,2,5H2,1H3;1-2H3
InChIKeyWKDOLWATUGUGFD-UHFFFAOYSA-N
MW201.29 g/mol
LogP2.77
Rot. Bonds4

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

ethane;4-(1,3-oxazol-2-ylsulfanyl)butan-2-one (PubChem CID 169104086) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is ethane;4-(1,3-oxazol-2-ylsulfanyl)butan-2-one.

Molecular Properties

Compound Nameethane;4-(1,3-oxazol-2-ylsulfanyl)butan-2-one
PubChem CID169104086
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Nameethane;4-(1,3-oxazol-2-ylsulfanyl)butan-2-one
SMILESCC.CC(=O)CCSc1ncco1
InChIInChI=1S/C7H9NO2S.C2H6/c1-6(9)2-5-11-7-8-3-4-10-7;1-2/h3-4H,2,5H2,1H3;1-2H3
InChIKeyWKDOLWATUGUGFD-UHFFFAOYSA-N
XLogP2.77
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(1,3-oxazol-2-ylsulfanyl)butan-2-one?
The IUPAC name of ethane;4-(1,3-oxazol-2-ylsulfanyl)butan-2-one (CID 169104086) is ethane;4-(1,3-oxazol-2-ylsulfanyl)butan-2-one.
What is the SMILES notation for ethane;4-(1,3-oxazol-2-ylsulfanyl)butan-2-one?
The canonical SMILES for ethane;4-(1,3-oxazol-2-ylsulfanyl)butan-2-one is CC.CC(=O)CCSc1ncco1.
What is the InChIKey of ethane;4-(1,3-oxazol-2-ylsulfanyl)butan-2-one?
The InChIKey is WKDOLWATUGUGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S.C2H6/c1-6(9)2-5-11-7-8-3-4-10-7;1-2/h3-4H,2,5H2,1H3;1-2H3.
What are the key properties of ethane;4-(1,3-oxazol-2-ylsulfanyl)butan-2-one?
ethane;4-(1,3-oxazol-2-ylsulfanyl)butan-2-one has a molecular weight of 201.29 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(1,3-oxazol-2-ylsulfanyl)butan-2-one is sourced from PubChem (CID 169104086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).