1-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one

C10H14N2O4S — CID 115078149

IUPAC1-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
SMILESCC(=O)Cc1noc(CC2CCCS2(=O)=O)n1
InChIInChI=1S/C10H14N2O4S/c1-7(13)5-9-11-10(16-12-9)6-8-3-2-4-17(8,14)15/h8H,2-6H2,1H3
InChIKeyMXCZEWJIOPPTMW-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.32
Rot. Bonds4

About 1-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one

1-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one (PubChem CID 115078149) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
PubChem CID115078149
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name1-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
SMILESCC(=O)Cc1noc(CC2CCCS2(=O)=O)n1
InChIInChI=1S/C10H14N2O4S/c1-7(13)5-9-11-10(16-12-9)6-8-3-2-4-17(8,14)15/h8H,2-6H2,1H3
InChIKeyMXCZEWJIOPPTMW-UHFFFAOYSA-N
XLogP0.32
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115078447
2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 115078218
1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
CID 115078307
[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 115079966
3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid
CID 115081735
1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 115081413
1-[5-(piperidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115078529
1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 115079955
1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 115080436
1-(5-ethyl-1,2,4-oxadiazol-3-yl)propan-2-one
CID 12955452
1-[5-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115077307
2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]acetic acid
CID 115083178

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one?
The IUPAC name of 1-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one (CID 115078149) is 1-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one is CC(=O)Cc1noc(CC2CCCS2(=O)=O)n1.
What is the InChIKey of 1-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one?
The InChIKey is MXCZEWJIOPPTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-7(13)5-9-11-10(16-12-9)6-8-3-2-4-17(8,14)15/h8H,2-6H2,1H3.
What are the key properties of 1-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one?
1-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one has a molecular weight of 258.30 g/mol, XLogP of 0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one is sourced from PubChem (CID 115078149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).