1-propan-2-yl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one

C10H11N3O2S — CID 82527091

IUPAC1-propan-2-yl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one
SMILESCC(C)n1cccc(-c2n[nH]c(=S)o2)c1=O
InChIInChI=1S/C10H11N3O2S/c1-6(2)13-5-3-4-7(9(13)14)8-11-12-10(16)15-8/h3-6H,1-2H3,(H,12,16)
InChIKeyLJZHTGIGIWCIHT-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.14
Rot. Bonds2

About 1-propan-2-yl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one

1-propan-2-yl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one (PubChem CID 82527091) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is 1-propan-2-yl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one.

Molecular Properties

Compound Name1-propan-2-yl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one
PubChem CID82527091
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Name1-propan-2-yl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one
SMILESCC(C)n1cccc(-c2n[nH]c(=S)o2)c1=O
InChIInChI=1S/C10H11N3O2S/c1-6(2)13-5-3-4-7(9(13)14)8-11-12-10(16)15-8/h3-6H,1-2H3,(H,12,16)
InChIKeyLJZHTGIGIWCIHT-UHFFFAOYSA-N
XLogP2.14
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one?
The IUPAC name of 1-propan-2-yl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one (CID 82527091) is 1-propan-2-yl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one.
What is the SMILES notation for 1-propan-2-yl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one?
The canonical SMILES for 1-propan-2-yl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one is CC(C)n1cccc(-c2n[nH]c(=S)o2)c1=O.
What is the InChIKey of 1-propan-2-yl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one?
The InChIKey is LJZHTGIGIWCIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-6(2)13-5-3-4-7(9(13)14)8-11-12-10(16)15-8/h3-6H,1-2H3,(H,12,16).
What are the key properties of 1-propan-2-yl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one?
1-propan-2-yl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one has a molecular weight of 237.28 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one is sourced from PubChem (CID 82527091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).