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

C8H12N2O4S — CID 79197731

IUPAC2-[[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESCOC(C)(C)c1noc(SCC(=O)O)n1
InChIInChI=1S/C8H12N2O4S/c1-8(2,13-3)6-9-7(14-10-6)15-4-5(11)12/h4H2,1-3H3,(H,11,12)
InChIKeyBGOBFICVOSAHAQ-UHFFFAOYSA-N
MW232.26 g/mol
LogP1.13
Rot. Bonds5

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

2-[[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (PubChem CID 79197731) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-[[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
PubChem CID79197731
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name2-[[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESCOC(C)(C)c1noc(SCC(=O)O)n1
InChIInChI=1S/C8H12N2O4S/c1-8(2,13-3)6-9-7(14-10-6)15-4-5(11)12/h4H2,1-3H3,(H,11,12)
InChIKeyBGOBFICVOSAHAQ-UHFFFAOYSA-N
XLogP1.13
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (CID 79197731) is 2-[[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is COC(C)(C)c1noc(SCC(=O)O)n1.
What is the InChIKey of 2-[[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is BGOBFICVOSAHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-8(2,13-3)6-9-7(14-10-6)15-4-5(11)12/h4H2,1-3H3,(H,11,12).
What are the key properties of 2-[[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
2-[[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 232.26 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 79197731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).