1,1-dioxo-4-quinazolin-4-ylsulfanylthiolan-3-ol

C12H12N2O3S2 — CID 60670770

IUPAC1,1-dioxo-4-quinazolin-4-ylsulfanylthiolan-3-ol
SMILESO=S1(=O)CC(O)C(Sc2ncnc3ccccc23)C1
InChIInChI=1S/C12H12N2O3S2/c15-10-5-19(16,17)6-11(10)18-12-8-3-1-2-4-9(8)13-7-14-12/h1-4,7,10-11,15H,5-6H2
InChIKeyVLZLHYZHZPJCOB-UHFFFAOYSA-N
MW296.37 g/mol
LogP0.88
Rot. Bonds2

About 1,1-dioxo-4-quinazolin-4-ylsulfanylthiolan-3-ol

1,1-dioxo-4-quinazolin-4-ylsulfanylthiolan-3-ol (PubChem CID 60670770) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1,1-dioxo-4-quinazolin-4-ylsulfanylthiolan-3-ol.

Molecular Properties

Compound Name1,1-dioxo-4-quinazolin-4-ylsulfanylthiolan-3-ol
PubChem CID60670770
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name1,1-dioxo-4-quinazolin-4-ylsulfanylthiolan-3-ol
SMILESO=S1(=O)CC(O)C(Sc2ncnc3ccccc23)C1
InChIInChI=1S/C12H12N2O3S2/c15-10-5-19(16,17)6-11(10)18-12-8-3-1-2-4-9(8)13-7-14-12/h1-4,7,10-11,15H,5-6H2
InChIKeyVLZLHYZHZPJCOB-UHFFFAOYSA-N
XLogP0.88
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-quinazolin-4-ylsulfanylthiolan-3-ol?
The IUPAC name of 1,1-dioxo-4-quinazolin-4-ylsulfanylthiolan-3-ol (CID 60670770) is 1,1-dioxo-4-quinazolin-4-ylsulfanylthiolan-3-ol.
What is the SMILES notation for 1,1-dioxo-4-quinazolin-4-ylsulfanylthiolan-3-ol?
The canonical SMILES for 1,1-dioxo-4-quinazolin-4-ylsulfanylthiolan-3-ol is O=S1(=O)CC(O)C(Sc2ncnc3ccccc23)C1.
What is the InChIKey of 1,1-dioxo-4-quinazolin-4-ylsulfanylthiolan-3-ol?
The InChIKey is VLZLHYZHZPJCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c15-10-5-19(16,17)6-11(10)18-12-8-3-1-2-4-9(8)13-7-14-12/h1-4,7,10-11,15H,5-6H2.
What are the key properties of 1,1-dioxo-4-quinazolin-4-ylsulfanylthiolan-3-ol?
1,1-dioxo-4-quinazolin-4-ylsulfanylthiolan-3-ol has a molecular weight of 296.37 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-quinazolin-4-ylsulfanylthiolan-3-ol is sourced from PubChem (CID 60670770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).