4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboxylic acid

C4H4N2O3S — CID 150087223

IUPAC4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1nonc1CS
InChIInChI=1S/C4H4N2O3S/c7-4(8)3-2(1-10)5-9-6-3/h10H,1H2,(H,7,8)
InChIKeyDSMGMEGZINQOTQ-UHFFFAOYSA-N
MW160.15 g/mol
LogP0.20
Rot. Bonds2

About 4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboxylic acid

4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboxylic acid (PubChem CID 150087223) has the molecular formula C4H4N2O3S and a molecular weight of 160.15 g/mol. Its IUPAC name is 4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboxylic acid
PubChem CID150087223
Molecular FormulaC4H4N2O3S
Molecular Weight160.15 g/mol
Exact Mass159.99
IUPAC Name4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1nonc1CS
InChIInChI=1S/C4H4N2O3S/c7-4(8)3-2(1-10)5-9-6-3/h10H,1H2,(H,7,8)
InChIKeyDSMGMEGZINQOTQ-UHFFFAOYSA-N
XLogP0.20
TPSA76.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.15
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboxylic acid?
The IUPAC name of 4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboxylic acid (CID 150087223) is 4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboxylic acid?
The canonical SMILES for 4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboxylic acid is O=C(O)c1nonc1CS.
What is the InChIKey of 4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboxylic acid?
The InChIKey is DSMGMEGZINQOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O3S/c7-4(8)3-2(1-10)5-9-6-3/h10H,1H2,(H,7,8).
What are the key properties of 4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboxylic acid?
4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboxylic acid has a molecular weight of 160.15 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(sulfanylmethyl)-1,2,5-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 150087223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).