2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid

C8H12N2O3S — CID 65134331

IUPAC2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid
SMILESCC(C)SCc1noc(CC(=O)O)n1
InChIInChI=1S/C8H12N2O3S/c1-5(2)14-4-6-9-7(13-10-6)3-8(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyPLROFMFRCWQEPQ-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.34
Rot. Bonds5

About 2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid

2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid (PubChem CID 65134331) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid
PubChem CID65134331
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid
SMILESCC(C)SCc1noc(CC(=O)O)n1
InChIInChI=1S/C8H12N2O3S/c1-5(2)14-4-6-9-7(13-10-6)3-8(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyPLROFMFRCWQEPQ-UHFFFAOYSA-N
XLogP1.34
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-phenyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 65133896
2-(3-pentyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 70237676
1,1-difluoro-3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 65133379
5-(3-chloropropyl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 65134539
2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 115345512
ethyl 2-ethyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79472781
2-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072858
1,1-difluoro-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344687
3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 65133331
4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65141558
4-methyl-3-[2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]pentan-1-amine
CID 65134138
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 65141559

Frequently Asked Questions

What is the IUPAC name of 2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid?
The IUPAC name of 2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid (CID 65134331) is 2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid is CC(C)SCc1noc(CC(=O)O)n1.
What is the InChIKey of 2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid?
The InChIKey is PLROFMFRCWQEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-5(2)14-4-6-9-7(13-10-6)3-8(11)12/h5H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid?
2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid has a molecular weight of 216.26 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid is sourced from PubChem (CID 65134331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).