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

C10H14N2O5S — CID 115078447

IUPAC2-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
SMILESO=C(O)Cc1noc(CC2CCCCS2(=O)=O)n1
InChIInChI=1S/C10H14N2O5S/c13-10(14)6-8-11-9(17-12-8)5-7-3-1-2-4-18(7,15)16/h7H,1-6H2,(H,13,14)
InChIKeyAHYLASWVSXQALS-UHFFFAOYSA-N
MW274.30 g/mol
LogP0.21
Rot. Bonds4

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

2-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid (PubChem CID 115078447) has the molecular formula C10H14N2O5S and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
PubChem CID115078447
Molecular FormulaC10H14N2O5S
Molecular Weight274.30 g/mol
Exact Mass274.06
IUPAC Name2-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
SMILESO=C(O)Cc1noc(CC2CCCCS2(=O)=O)n1
InChIInChI=1S/C10H14N2O5S/c13-10(14)6-8-11-9(17-12-8)5-7-3-1-2-4-18(7,15)16/h7H,1-6H2,(H,13,14)
InChIKeyAHYLASWVSXQALS-UHFFFAOYSA-N
XLogP0.21
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
CID 115078307
3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid
CID 115081735
2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 115078218
2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]acetic acid
CID 115083178
2-[5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazol-3-yl]acetic acid
CID 115078262
3-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-4-yl]propanoic acid
CID 115083344
1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 115081413
2-[(5-piperidin-2-yl-1,2,4-oxadiazol-3-yl)methyl]thiane 1,1-dioxide
CID 115080807
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]ethanol
CID 115079955

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid?
The IUPAC name of 2-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid (CID 115078447) is 2-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid is O=C(O)Cc1noc(CC2CCCCS2(=O)=O)n1.
What is the InChIKey of 2-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid?
The InChIKey is AHYLASWVSXQALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5S/c13-10(14)6-8-11-9(17-12-8)5-7-3-1-2-4-18(7,15)16/h7H,1-6H2,(H,13,14).
What are the key properties of 2-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid?
2-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid has a molecular weight of 274.30 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid is sourced from PubChem (CID 115078447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).