8-sulfanylidene-3H-purine-2,6-dione

C5H2N4O2S — CID 18350395

IUPAC8-sulfanylidene-3H-purine-2,6-dione
SMILESO=c1[nH]c(=O)c2c([nH]1)=NC(=S)N=2
InChIInChI=1S/C5H2N4O2S/c10-3-1-2(7-4(11)9-3)8-5(12)6-1/h(H2,7,8,9,10,11,12)
InChIKeyCOSPWSASZWVHGX-UHFFFAOYSA-N
MW182.16 g/mol
LogP-2.40
Rot. Bonds

About 8-sulfanylidene-3H-purine-2,6-dione

8-sulfanylidene-3H-purine-2,6-dione (PubChem CID 18350395) has the molecular formula C5H2N4O2S and a molecular weight of 182.16 g/mol. Its IUPAC name is 8-sulfanylidene-3H-purine-2,6-dione.

Molecular Properties

Compound Name8-sulfanylidene-3H-purine-2,6-dione
PubChem CID18350395
Molecular FormulaC5H2N4O2S
Molecular Weight182.16 g/mol
Exact Mass181.99
IUPAC Name8-sulfanylidene-3H-purine-2,6-dione
SMILESO=c1[nH]c(=O)c2c([nH]1)=NC(=S)N=2
InChIInChI=1S/C5H2N4O2S/c10-3-1-2(7-4(11)9-3)8-5(12)6-1/h(H2,7,8,9,10,11,12)
InChIKeyCOSPWSASZWVHGX-UHFFFAOYSA-N
XLogP-2.40
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.16
LogP ≤ 5-2.40
H-Bond Donors ≤ 52
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 8-sulfanylidene-3H-purine-2,6-dione?
The IUPAC name of 8-sulfanylidene-3H-purine-2,6-dione (CID 18350395) is 8-sulfanylidene-3H-purine-2,6-dione.
What is the SMILES notation for 8-sulfanylidene-3H-purine-2,6-dione?
The canonical SMILES for 8-sulfanylidene-3H-purine-2,6-dione is O=c1[nH]c(=O)c2c([nH]1)=NC(=S)N=2.
What is the InChIKey of 8-sulfanylidene-3H-purine-2,6-dione?
The InChIKey is COSPWSASZWVHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N4O2S/c10-3-1-2(7-4(11)9-3)8-5(12)6-1/h(H2,7,8,9,10,11,12).
What are the key properties of 8-sulfanylidene-3H-purine-2,6-dione?
8-sulfanylidene-3H-purine-2,6-dione has a molecular weight of 182.16 g/mol, XLogP of -2.40, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-sulfanylidene-3H-purine-2,6-dione is sourced from PubChem (CID 18350395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).