2-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid

C9H12N2O4S — CID 65333525

IUPAC2-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(C2CCCOC2)no1
InChIInChI=1S/C9H12N2O4S/c12-7(13)5-16-9-10-8(11-15-9)6-2-1-3-14-4-6/h6H,1-5H2,(H,12,13)
InChIKeyHIFOWAGHQOHXJV-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.14
Rot. Bonds4

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

2-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (PubChem CID 65333525) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
PubChem CID65333525
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name2-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(C2CCCOC2)no1
InChIInChI=1S/C9H12N2O4S/c12-7(13)5-16-9-10-8(11-15-9)6-2-1-3-14-4-6/h6H,1-5H2,(H,12,13)
InChIKeyHIFOWAGHQOHXJV-UHFFFAOYSA-N
XLogP1.14
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 65390942
5-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]pentanoic acid
CID 65332109
2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570784
2-[[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63013119
3-methyl-4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65332440
4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65333430
2-[[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 65406042
2,3-dimethyl-2-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 65332110
ethyl 2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79474608
2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 65332273
2-[[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 62955462
3-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524881

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (CID 65333525) is 2-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is O=C(O)CSc1nc(C2CCCOC2)no1.
What is the InChIKey of 2-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is HIFOWAGHQOHXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c12-7(13)5-16-9-10-8(11-15-9)6-2-1-3-14-4-6/h6H,1-5H2,(H,12,13).
What are the key properties of 2-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
2-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 244.27 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 65333525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).