2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid

C9H14N2O3S — CID 81229763

IUPAC2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCCc1nnc(CSC(C)(C)C(=O)O)o1
InChIInChI=1S/C9H14N2O3S/c1-4-6-10-11-7(14-6)5-15-9(2,3)8(12)13/h4-5H2,1-3H3,(H,12,13)
InChIKeyRHHANGJKEOWXCT-UHFFFAOYSA-N
MW230.29 g/mol
LogP1.73
Rot. Bonds5

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

2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid (PubChem CID 81229763) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid
PubChem CID81229763
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCCc1nnc(CSC(C)(C)C(=O)O)o1
InChIInChI=1S/C9H14N2O3S/c1-4-6-10-11-7(14-6)5-15-9(2,3)8(12)13/h4-5H2,1-3H3,(H,12,13)
InChIKeyRHHANGJKEOWXCT-UHFFFAOYSA-N
XLogP1.73
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-Ethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetic acid
CID 1080105
2-[(5-Propan-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propan-1-ol
CID 71995388
2-Tert-butyl-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
CID 130678733
2-[(5-Propyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
CID 5228406
2-[(5-Ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 6964079
Methyl 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 8708294
Ethyl 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 8708310
3-[(5-Methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid
CID 9484221
(2R)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid
CID 9484224
(2S)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate
CID 9484225
(2S)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoic acid
CID 9484226
(2R)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate
CID 9484229

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid (CID 81229763) is 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid is CCc1nnc(CSC(C)(C)C(=O)O)o1.
What is the InChIKey of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is RHHANGJKEOWXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-4-6-10-11-7(14-6)5-15-9(2,3)8(12)13/h4-5H2,1-3H3,(H,12,13).
What are the key properties of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid?
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 230.29 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 81229763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).