2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid

C7H10N2O3S — CID 105353197

IUPAC2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid
SMILESCCC(SCc1ncno1)C(=O)O
InChIInChI=1S/C7H10N2O3S/c1-2-5(7(10)11)13-3-6-8-4-9-12-6/h4-5H,2-3H2,1H3,(H,10,11)
InChIKeyZSUUOXKFPYMPFY-UHFFFAOYSA-N
MW202.23 g/mol
LogP1.17
Rot. Bonds5

About 2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid

2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid (PubChem CID 105353197) has the molecular formula C7H10N2O3S and a molecular weight of 202.23 g/mol. Its IUPAC name is 2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid
PubChem CID105353197
Molecular FormulaC7H10N2O3S
Molecular Weight202.23 g/mol
Exact Mass202.04
IUPAC Name2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid
SMILESCCC(SCc1ncno1)C(=O)O
InChIInChI=1S/C7H10N2O3S/c1-2-5(7(10)11)13-3-6-8-4-9-12-6/h4-5H,2-3H2,1H3,(H,10,11)
InChIKeyZSUUOXKFPYMPFY-UHFFFAOYSA-N
XLogP1.17
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,2-oxazol-5-ylmethylsulfanyl)butanoic acid
CID 105353154
(2S)-2-amino-3-methyl-3-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid
CID 106443025
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid
CID 105352628
(2R)-2-(1,2,4-oxadiazol-5-ylmethoxy)propanoic acid
CID 104875510
2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid
CID 105352752
2-[(5-methylfuran-2-yl)methylsulfanyl]butanoic acid
CID 105352651
2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]butanoic acid
CID 105353084
5-ethyl-1,2,4-oxadiazole
CID 19928681
2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanoic acid
CID 105352841
2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]butanoic acid
CID 105353409
2-[(4-ethoxyphenyl)methylsulfanyl]butanoic acid
CID 105353061
2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid
CID 105352772

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid?
The IUPAC name of 2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid (CID 105353197) is 2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid?
The canonical SMILES for 2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid is CCC(SCc1ncno1)C(=O)O.
What is the InChIKey of 2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid?
The InChIKey is ZSUUOXKFPYMPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S/c1-2-5(7(10)11)13-3-6-8-4-9-12-6/h4-5H,2-3H2,1H3,(H,10,11).
What are the key properties of 2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid?
2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid has a molecular weight of 202.23 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)butanoic acid is sourced from PubChem (CID 105353197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).