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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
CID 60791232
5-(1,1-dioxothian-2-yl)-3H-1,3,4-oxadiazole-2-thione
CID 104520182
2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 115345518
2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 54918234
trans-(1R,2R)-2-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]cyclopropane-1-carboxylic acid
CID 124709244
(1R)-2-(4-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 105437337
trans-(1R,2R)-2-pyridin-4-ylcyclopropane-1-carboxylic acid
CID 39235850
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
2-[3-[ethyl(methyl)amino]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 116808678
trans-(1S,2S)-2-(5-chloropyrazin-2-yl)cyclopropane-1-carboxylic acid
CID 135239855
2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 60791718
trans-(1R,2R)-2-[6-(4-fluorophenyl)-3-pyridinyl]cyclopropane-1-carboxylic acid;dihydrochloride
CID 68710465

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).