2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid

C7H10N2O5S2 — CID 116633472

IUPAC2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESCC(c1noc(SCC(=O)O)n1)S(C)(=O)=O
InChIInChI=1S/C7H10N2O5S2/c1-4(16(2,12)13)6-8-7(14-9-6)15-3-5(10)11/h4H,3H2,1-2H3,(H,10,11)
InChIKeyAUEOKBKBUHBLDO-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.35
Rot. Bonds5

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

2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (PubChem CID 116633472) has the molecular formula C7H10N2O5S2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
PubChem CID116633472
Molecular FormulaC7H10N2O5S2
Molecular Weight266.30 g/mol
Exact Mass266.00
IUPAC Name2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESCC(c1noc(SCC(=O)O)n1)S(C)(=O)=O
InChIInChI=1S/C7H10N2O5S2/c1-4(16(2,12)13)6-8-7(14-9-6)15-3-5(10)11/h4H,3H2,1-2H3,(H,10,11)
InChIKeyAUEOKBKBUHBLDO-UHFFFAOYSA-N
XLogP0.35
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (CID 116633472) is 2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is CC(c1noc(SCC(=O)O)n1)S(C)(=O)=O.
What is the InChIKey of 2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is AUEOKBKBUHBLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O5S2/c1-4(16(2,12)13)6-8-7(14-9-6)15-3-5(10)11/h4H,3H2,1-2H3,(H,10,11).
What are the key properties of 2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 266.30 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 116633472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).