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

C7H8N2O3S — CID 84669424

IUPAC2-[3-(thietan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc(C2CSC2)no1
InChIInChI=1S/C7H8N2O3S/c10-6(11)1-5-8-7(9-12-5)4-2-13-3-4/h4H,1-3H2,(H,10,11)
InChIKeyPPOQNPFSINWPNC-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.53
Rot. Bonds3

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

2-[3-(thietan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid (PubChem CID 84669424) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is 2-[3-(thietan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(thietan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
PubChem CID84669424
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Name2-[3-(thietan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc(C2CSC2)no1
InChIInChI=1S/C7H8N2O3S/c10-6(11)1-5-8-7(9-12-5)4-2-13-3-4/h4H,1-3H2,(H,10,11)
InChIKeyPPOQNPFSINWPNC-UHFFFAOYSA-N
XLogP0.53
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 79966199
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 115336062
2-[3-[(1S,2R)-2-methylcyclopropyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 124509489
2-[3-(4-propylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 65422885
2-[3-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 115081792
3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 64982441
1-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)butan-2-one
CID 63346866
3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 65390508
2-[3-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 115081799
3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 79965718
2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 65334732
4-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 65390511

Frequently Asked Questions

What is the IUPAC name of 2-[3-(thietan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid?
The IUPAC name of 2-[3-(thietan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid (CID 84669424) is 2-[3-(thietan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(thietan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(thietan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid is O=C(O)Cc1nc(C2CSC2)no1.
What is the InChIKey of 2-[3-(thietan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid?
The InChIKey is PPOQNPFSINWPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S/c10-6(11)1-5-8-7(9-12-5)4-2-13-3-4/h4H,1-3H2,(H,10,11).
What are the key properties of 2-[3-(thietan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid?
2-[3-(thietan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid has a molecular weight of 200.22 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(thietan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid is sourced from PubChem (CID 84669424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).