2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid

C6H6N2O3S — CID 116996025

IUPAC2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1n[nH]c(=S)o1
InChIInChI=1S/C6H6N2O3S/c9-5(10)3-1-2(3)4-7-8-6(12)11-4/h2-3H,1H2,(H,8,12)(H,9,10)
InChIKeyWLBFHASXEMXURT-UHFFFAOYSA-N
MW186.19 g/mol
LogP0.92
Rot. Bonds2

About 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid

2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid (PubChem CID 116996025) has the molecular formula C6H6N2O3S and a molecular weight of 186.19 g/mol. Its IUPAC name is 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
PubChem CID116996025
Molecular FormulaC6H6N2O3S
Molecular Weight186.19 g/mol
Exact Mass186.01
IUPAC Name2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1n[nH]c(=S)o1
InChIInChI=1S/C6H6N2O3S/c9-5(10)3-1-2(3)4-7-8-6(12)11-4/h2-3H,1H2,(H,8,12)(H,9,10)
InChIKeyWLBFHASXEMXURT-UHFFFAOYSA-N
XLogP0.92
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid (CID 116996025) is 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid is O=C(O)C1CC1c1n[nH]c(=S)o1.
What is the InChIKey of 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid?
The InChIKey is WLBFHASXEMXURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3S/c9-5(10)3-1-2(3)4-7-8-6(12)11-4/h2-3H,1H2,(H,8,12)(H,9,10).
What are the key properties of 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid?
2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid has a molecular weight of 186.19 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116996025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).