1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone

C10H14N2O4S — CID 115078307

IUPAC1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)c1noc(CC2CCCCS2(=O)=O)n1
InChIInChI=1S/C10H14N2O4S/c1-7(13)10-11-9(16-12-10)6-8-4-2-3-5-17(8,14)15/h8H,2-6H2,1H3
InChIKeyYMGJRRPNBICQAH-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.78
Rot. Bonds3

About 1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone

1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone (PubChem CID 115078307) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
PubChem CID115078307
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)c1noc(CC2CCCCS2(=O)=O)n1
InChIInChI=1S/C10H14N2O4S/c1-7(13)10-11-9(16-12-10)6-8-4-2-3-5-17(8,14)15/h8H,2-6H2,1H3
InChIKeyYMGJRRPNBICQAH-UHFFFAOYSA-N
XLogP0.78
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115078447
1-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115078149
[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 115079966
2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 115078218
1-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanone
CID 115077275
3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid
CID 115081735
1-[5-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
CID 115078131
5-(cyclopentylmethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63382576
3-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-4-yl]propanoic acid
CID 115083344
1-[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 115081152
1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 115081413
1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 115079955

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone (CID 115078307) is 1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone is CC(=O)c1noc(CC2CCCCS2(=O)=O)n1.
What is the InChIKey of 1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone?
The InChIKey is YMGJRRPNBICQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-7(13)10-11-9(16-12-10)6-8-4-2-3-5-17(8,14)15/h8H,2-6H2,1H3.
What are the key properties of 1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone?
1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone has a molecular weight of 258.30 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 115078307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).