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

C9H14N2O5S — CID 104521010

IUPAC4-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCC(c1nnc(CCCC(=O)O)o1)S(C)(=O)=O
InChIInChI=1S/C9H14N2O5S/c1-6(17(2,14)15)9-11-10-7(16-9)4-3-5-8(12)13/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyXKMNBCXJWDFLNW-UHFFFAOYSA-N
MW262.29 g/mol
LogP0.58
Rot. Bonds6

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

4-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 104521010) has the molecular formula C9H14N2O5S and a molecular weight of 262.29 g/mol. Its IUPAC name is 4-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID104521010
Molecular FormulaC9H14N2O5S
Molecular Weight262.29 g/mol
Exact Mass262.06
IUPAC Name4-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCC(c1nnc(CCCC(=O)O)o1)S(C)(=O)=O
InChIInChI=1S/C9H14N2O5S/c1-6(17(2,14)15)9-11-10-7(16-9)4-3-5-8(12)13/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyXKMNBCXJWDFLNW-UHFFFAOYSA-N
XLogP0.58
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 60912450
2-(2-chloroethyl)-5-(1-methylsulfonylethyl)-1,3,4-oxadiazole
CID 104517851
4-(5-ethyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 60911431
4-(5-amino-1,3,4-oxadiazol-2-yl)butanoic acid
CID 82468092
4-[5-(4-propan-2-ylthiadiazol-5-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 65204845
5-(5-methyl-1,3,4-oxadiazol-2-yl)pentanoic acid
CID 60911040
4-(5-propan-2-yl-1,3-oxazol-2-yl)butanoic acid
CID 84667621
4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 23986643
4-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929386
5-[5-(3-methoxybutyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 113382224
4-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 114822229
4-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929342

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]butanoic acid (CID 104521010) is 4-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]butanoic acid is CC(c1nnc(CCCC(=O)O)o1)S(C)(=O)=O.
What is the InChIKey of 4-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is XKMNBCXJWDFLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O5S/c1-6(17(2,14)15)9-11-10-7(16-9)4-3-5-8(12)13/h6H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 4-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
4-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 262.29 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 104521010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).