4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one

C9H12N2O2S — CID 83201200

IUPAC4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one
SMILESCC(C)c1noc(C2CSCC2=O)n1
InChIInChI=1S/C9H12N2O2S/c1-5(2)8-10-9(13-11-8)6-3-14-4-7(6)12/h5-6H,3-4H2,1-2H3
InChIKeyUYELUSOXGZBWSY-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.59
Rot. Bonds2

About 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one

4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one (PubChem CID 83201200) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one.

Molecular Properties

Compound Name4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one
PubChem CID83201200
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one
SMILESCC(C)c1noc(C2CSCC2=O)n1
InChIInChI=1S/C9H12N2O2S/c1-5(2)8-10-9(13-11-8)6-3-14-4-7(6)12/h5-6H,3-4H2,1-2H3
InChIKeyUYELUSOXGZBWSY-UHFFFAOYSA-N
XLogP1.59
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one?
The IUPAC name of 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one (CID 83201200) is 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one.
What is the SMILES notation for 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one?
The canonical SMILES for 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one is CC(C)c1noc(C2CSCC2=O)n1.
What is the InChIKey of 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one?
The InChIKey is UYELUSOXGZBWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-5(2)8-10-9(13-11-8)6-3-14-4-7(6)12/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one?
4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one has a molecular weight of 212.27 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one is sourced from PubChem (CID 83201200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).