4-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butanoic acid

C10H14N2O3S — CID 43186535

IUPAC4-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)C2CCCN2C1=S
InChIInChI=1S/C10H14N2O3S/c13-8(14)4-2-6-12-9(15)7-3-1-5-11(7)10(12)16/h7H,1-6H2,(H,13,14)
InChIKeyAXDTWPACNRMNCI-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.44
Rot. Bonds4

About 4-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butanoic acid

4-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butanoic acid (PubChem CID 43186535) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 4-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butanoic acid
PubChem CID43186535
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name4-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)C2CCCN2C1=S
InChIInChI=1S/C10H14N2O3S/c13-8(14)4-2-6-12-9(15)7-3-1-5-11(7)10(12)16/h7H,1-6H2,(H,13,14)
InChIKeyAXDTWPACNRMNCI-UHFFFAOYSA-N
XLogP0.44
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butanoic acid?
The IUPAC name of 4-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butanoic acid (CID 43186535) is 4-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butanoic acid.
What is the SMILES notation for 4-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butanoic acid?
The canonical SMILES for 4-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butanoic acid is O=C(O)CCCN1C(=O)C2CCCN2C1=S.
What is the InChIKey of 4-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butanoic acid?
The InChIKey is AXDTWPACNRMNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c13-8(14)4-2-6-12-9(15)7-3-1-5-11(7)10(12)16/h7H,1-6H2,(H,13,14).
What are the key properties of 4-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butanoic acid?
4-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butanoic acid has a molecular weight of 242.30 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxo-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butanoic acid is sourced from PubChem (CID 43186535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).