4-(benzimidazol-1-yl)-1,1-dioxothiolan-3-ol

C11H12N2O3S — CID 60665758

IUPAC4-(benzimidazol-1-yl)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(n2cnc3ccccc32)C1
InChIInChI=1S/C11H12N2O3S/c14-11-6-17(15,16)5-10(11)13-7-12-8-3-1-2-4-9(8)13/h1-4,7,10-11,14H,5-6H2
InChIKeyHITKEVWVUZNBGI-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.37
Rot. Bonds1

About 4-(benzimidazol-1-yl)-1,1-dioxothiolan-3-ol

4-(benzimidazol-1-yl)-1,1-dioxothiolan-3-ol (PubChem CID 60665758) has the molecular formula C11H12N2O3S and a molecular weight of 252.30 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)-1,1-dioxothiolan-3-ol
PubChem CID60665758
Molecular FormulaC11H12N2O3S
Molecular Weight252.30 g/mol
Exact Mass252.06
IUPAC Name4-(benzimidazol-1-yl)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(n2cnc3ccccc32)C1
InChIInChI=1S/C11H12N2O3S/c14-11-6-17(15,16)5-10(11)13-7-12-8-3-1-2-4-9(8)13/h1-4,7,10-11,14H,5-6H2
InChIKeyHITKEVWVUZNBGI-UHFFFAOYSA-N
XLogP0.37
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-yl)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(benzimidazol-1-yl)-1,1-dioxothiolan-3-ol (CID 60665758) is 4-(benzimidazol-1-yl)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(benzimidazol-1-yl)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(benzimidazol-1-yl)-1,1-dioxothiolan-3-ol is O=S1(=O)CC(O)C(n2cnc3ccccc32)C1.
What is the InChIKey of 4-(benzimidazol-1-yl)-1,1-dioxothiolan-3-ol?
The InChIKey is HITKEVWVUZNBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c14-11-6-17(15,16)5-10(11)13-7-12-8-3-1-2-4-9(8)13/h1-4,7,10-11,14H,5-6H2.
What are the key properties of 4-(benzimidazol-1-yl)-1,1-dioxothiolan-3-ol?
4-(benzimidazol-1-yl)-1,1-dioxothiolan-3-ol has a molecular weight of 252.30 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-yl)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 60665758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).