2-[(5-ethoxycarbonyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid

C9H12N2O5S — CID 116699698

IUPAC2-[(5-ethoxycarbonyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid
SMILESCCOC(=O)c1nnc(SC(CC)C(=O)O)o1
InChIInChI=1S/C9H12N2O5S/c1-3-5(7(12)13)17-9-11-10-6(16-9)8(14)15-4-2/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyXDWXZMSRNLMSEK-UHFFFAOYSA-N
MW260.27 g/mol
LogP1.20
Rot. Bonds6

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

2-[(5-ethoxycarbonyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid (PubChem CID 116699698) has the molecular formula C9H12N2O5S and a molecular weight of 260.27 g/mol. Its IUPAC name is 2-[(5-ethoxycarbonyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(5-ethoxycarbonyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid
PubChem CID116699698
Molecular FormulaC9H12N2O5S
Molecular Weight260.27 g/mol
Exact Mass260.05
IUPAC Name2-[(5-ethoxycarbonyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid
SMILESCCOC(=O)c1nnc(SC(CC)C(=O)O)o1
InChIInChI=1S/C9H12N2O5S/c1-3-5(7(12)13)17-9-11-10-6(16-9)8(14)15-4-2/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyXDWXZMSRNLMSEK-UHFFFAOYSA-N
XLogP1.20
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116699930
Ethyl 5-(4,4,4-trifluorobutylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700009
Ethyl 5-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700083
Ethyl 5-(3,3,3-trifluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700236
Ethyl 5-(3-fluoropropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700357
Ethyl 5-ethylthio-1,3,4-oxadiazole-2-carboxylate
CID 21486849
Ethyl 5-isopropylthio-1,3,4-oxadiazole-2-carboxylate
CID 21486851
Ethyl 5-n-propylthio-1,3,4-oxadiazole-2-carboxylate
CID 21486852
Ethyl 5-(1-ethylsulfanylcyclopropyl)-1,3,4-oxadiazole-2-carboxylate
CID 167081601
2-[[5-(Ethoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 29065660
2-Ethoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid
CID 63097737
2-Ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid
CID 63097909

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethoxycarbonyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-[(5-ethoxycarbonyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid (CID 116699698) is 2-[(5-ethoxycarbonyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-[(5-ethoxycarbonyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-[(5-ethoxycarbonyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid is CCOC(=O)c1nnc(SC(CC)C(=O)O)o1.
What is the InChIKey of 2-[(5-ethoxycarbonyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid?
The InChIKey is XDWXZMSRNLMSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5S/c1-3-5(7(12)13)17-9-11-10-6(16-9)8(14)15-4-2/h5H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 2-[(5-ethoxycarbonyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid?
2-[(5-ethoxycarbonyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid has a molecular weight of 260.27 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethoxycarbonyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 116699698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).