3-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)propanoic acid

C9H12N2O3S — CID 43186534

IUPAC3-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)C2CCCN2C1=S
InChIInChI=1S/C9H12N2O3S/c12-7(13)3-5-11-8(14)6-2-1-4-10(6)9(11)15/h6H,1-5H2,(H,12,13)
InChIKeyPNKKSFCNDSZQMU-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.05
Rot. Bonds3

About 3-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)propanoic acid

3-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)propanoic acid (PubChem CID 43186534) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)propanoic acid
PubChem CID43186534
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name3-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)C2CCCN2C1=S
InChIInChI=1S/C9H12N2O3S/c12-7(13)3-5-11-8(14)6-2-1-4-10(6)9(11)15/h6H,1-5H2,(H,12,13)
InChIKeyPNKKSFCNDSZQMU-UHFFFAOYSA-N
XLogP0.05
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)propanoic acid?
The IUPAC name of 3-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)propanoic acid (CID 43186534) is 3-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)propanoic acid is O=C(O)CCN1C(=O)C2CCCN2C1=S.
What is the InChIKey of 3-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)propanoic acid?
The InChIKey is PNKKSFCNDSZQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c12-7(13)3-5-11-8(14)6-2-1-4-10(6)9(11)15/h6H,1-5H2,(H,12,13).
What are the key properties of 3-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)propanoic acid?
3-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)propanoic acid has a molecular weight of 228.27 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)propanoic acid is sourced from PubChem (CID 43186534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).