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

C8H12N2O5S2 — CID 116632871

IUPAC2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESCC(c1noc(CSCC(=O)O)n1)S(C)(=O)=O
InChIInChI=1S/C8H12N2O5S2/c1-5(17(2,13)14)8-9-6(15-10-8)3-16-4-7(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyQDRXAHNQZGVBQD-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.49
Rot. Bonds6

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

2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (PubChem CID 116632871) has the molecular formula C8H12N2O5S2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
PubChem CID116632871
Molecular FormulaC8H12N2O5S2
Molecular Weight280.33 g/mol
Exact Mass280.02
IUPAC Name2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESCC(c1noc(CSCC(=O)O)n1)S(C)(=O)=O
InChIInChI=1S/C8H12N2O5S2/c1-5(17(2,13)14)8-9-6(15-10-8)3-16-4-7(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyQDRXAHNQZGVBQD-UHFFFAOYSA-N
XLogP0.49
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.49
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]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (CID 116632871) is 2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is CC(c1noc(CSCC(=O)O)n1)S(C)(=O)=O.
What is the InChIKey of 2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The InChIKey is QDRXAHNQZGVBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O5S2/c1-5(17(2,13)14)8-9-6(15-10-8)3-16-4-7(11)12/h5H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid has a molecular weight of 280.33 g/mol, XLogP of 0.49, 6 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]methylsulfanyl]acetic acid is sourced from PubChem (CID 116632871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).