4-oxo-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butanoic acid

C6H6N2O4S — CID 22972171

IUPAC4-oxo-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butanoic acid
SMILESO=C(O)CCC(=O)c1n[nH]c(=S)o1
InChIInChI=1S/C6H6N2O4S/c9-3(1-2-4(10)11)5-7-8-6(13)12-5/h1-2H2,(H,8,13)(H,10,11)
InChIKeyYQRPSCNBJBPIPX-UHFFFAOYSA-N
MW202.19 g/mol
LogP0.78
Rot. Bonds4

About 4-oxo-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butanoic acid

4-oxo-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butanoic acid (PubChem CID 22972171) has the molecular formula C6H6N2O4S and a molecular weight of 202.19 g/mol. Its IUPAC name is 4-oxo-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butanoic acid
PubChem CID22972171
Molecular FormulaC6H6N2O4S
Molecular Weight202.19 g/mol
Exact Mass202.00
IUPAC Name4-oxo-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butanoic acid
SMILESO=C(O)CCC(=O)c1n[nH]c(=S)o1
InChIInChI=1S/C6H6N2O4S/c9-3(1-2-4(10)11)5-7-8-6(13)12-5/h1-2H2,(H,8,13)(H,10,11)
InChIKeyYQRPSCNBJBPIPX-UHFFFAOYSA-N
XLogP0.78
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butanoic acid?
The IUPAC name of 4-oxo-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butanoic acid (CID 22972171) is 4-oxo-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butanoic acid?
The canonical SMILES for 4-oxo-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butanoic acid is O=C(O)CCC(=O)c1n[nH]c(=S)o1.
What is the InChIKey of 4-oxo-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butanoic acid?
The InChIKey is YQRPSCNBJBPIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4S/c9-3(1-2-4(10)11)5-7-8-6(13)12-5/h1-2H2,(H,8,13)(H,10,11).
What are the key properties of 4-oxo-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butanoic acid?
4-oxo-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butanoic acid has a molecular weight of 202.19 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butanoic acid is sourced from PubChem (CID 22972171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).