3-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid

C13H16N2O4S — CID 66137386

IUPAC3-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid
SMILESCc1cc(-c2nnc(CSC(C)CC(=O)O)o2)c(C)o1
InChIInChI=1S/C13H16N2O4S/c1-7-4-10(9(3)18-7)13-15-14-11(19-13)6-20-8(2)5-12(16)17/h4,8H,5-6H2,1-3H3,(H,16,17)
InChIKeyVPVGAVKKBXXXFV-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.04
Rot. Bonds6

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

3-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid (PubChem CID 66137386) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid
PubChem CID66137386
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name3-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid
SMILESCc1cc(-c2nnc(CSC(C)CC(=O)O)o2)c(C)o1
InChIInChI=1S/C13H16N2O4S/c1-7-4-10(9(3)18-7)13-15-14-11(19-13)6-20-8(2)5-12(16)17/h4,8H,5-6H2,1-3H3,(H,16,17)
InChIKeyVPVGAVKKBXXXFV-UHFFFAOYSA-N
XLogP3.04
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid?
The IUPAC name of 3-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid (CID 66137386) is 3-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid?
The canonical SMILES for 3-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid is Cc1cc(-c2nnc(CSC(C)CC(=O)O)o2)c(C)o1.
What is the InChIKey of 3-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid?
The InChIKey is VPVGAVKKBXXXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-7-4-10(9(3)18-7)13-15-14-11(19-13)6-20-8(2)5-12(16)17/h4,8H,5-6H2,1-3H3,(H,16,17).
What are the key properties of 3-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid?
3-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid has a molecular weight of 296.35 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 66137386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).