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

C8H12N2O4S — CID 107939330

IUPAC2-[[5-(propoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESCCCOCc1nnc(SCC(=O)O)o1
InChIInChI=1S/C8H12N2O4S/c1-2-3-13-4-6-9-10-8(14-6)15-5-7(11)12/h2-5H2,1H3,(H,11,12)
InChIKeyVYNFFUSQONPZEB-UHFFFAOYSA-N
MW232.26 g/mol
LogP1.17
Rot. Bonds7

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

2-[[5-(propoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 107939330) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-[[5-(propoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(propoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
PubChem CID107939330
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name2-[[5-(propoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESCCCOCc1nnc(SCC(=O)O)o1
InChIInChI=1S/C8H12N2O4S/c1-2-3-13-4-6-9-10-8(14-6)15-5-7(11)12/h2-5H2,1H3,(H,11,12)
InChIKeyVYNFFUSQONPZEB-UHFFFAOYSA-N
XLogP1.17
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(propoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(propoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (CID 107939330) is 2-[[5-(propoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(propoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(propoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is CCCOCc1nnc(SCC(=O)O)o1.
What is the InChIKey of 2-[[5-(propoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is VYNFFUSQONPZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-2-3-13-4-6-9-10-8(14-6)15-5-7(11)12/h2-5H2,1H3,(H,11,12).
What are the key properties of 2-[[5-(propoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(propoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 232.26 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(propoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 107939330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).