3-sulfanyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde

C4H4N2OS2 — CID 89014969

IUPAC3-sulfanyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
SMILESO=Cc1c[nH]c(=S)n1S
InChIInChI=1S/C4H4N2OS2/c7-2-3-1-5-4(8)6(3)9/h1-2,9H,(H,5,8)
InChIKeyQBZLKOMSSRUBOE-UHFFFAOYSA-N
MW160.22 g/mol
LogP1.05
Rot. Bonds1

About 3-sulfanyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde

3-sulfanyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde (PubChem CID 89014969) has the molecular formula C4H4N2OS2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 3-sulfanyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-sulfanyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
PubChem CID89014969
Molecular FormulaC4H4N2OS2
Molecular Weight160.22 g/mol
Exact Mass159.98
IUPAC Name3-sulfanyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde
SMILESO=Cc1c[nH]c(=S)n1S
InChIInChI=1S/C4H4N2OS2/c7-2-3-1-5-4(8)6(3)9/h1-2,9H,(H,5,8)
InChIKeyQBZLKOMSSRUBOE-UHFFFAOYSA-N
XLogP1.05
TPSA37.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The IUPAC name of 3-sulfanyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde (CID 89014969) is 3-sulfanyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde.
What is the SMILES notation for 3-sulfanyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The canonical SMILES for 3-sulfanyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde is O=Cc1c[nH]c(=S)n1S.
What is the InChIKey of 3-sulfanyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
The InChIKey is QBZLKOMSSRUBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2OS2/c7-2-3-1-5-4(8)6(3)9/h1-2,9H,(H,5,8).
What are the key properties of 3-sulfanyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde?
3-sulfanyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde has a molecular weight of 160.22 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-2-sulfanylidene-1H-imidazole-4-carbaldehyde is sourced from PubChem (CID 89014969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).