3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-benzimidazol-2-one

C11H12N2O4S — CID 117207764

IUPAC3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(O)cc2n1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H12N2O4S/c14-8-1-2-9-10(5-8)13(11(15)12-9)7-3-4-18(16,17)6-7/h1-2,5,7,14H,3-4,6H2,(H,12,15)
InChIKeyFJCIFWUZLACKNI-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.39
Rot. Bonds1

About 3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-benzimidazol-2-one

3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-benzimidazol-2-one (PubChem CID 117207764) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-benzimidazol-2-one
PubChem CID117207764
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(O)cc2n1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H12N2O4S/c14-8-1-2-9-10(5-8)13(11(15)12-9)7-3-4-18(16,17)6-7/h1-2,5,7,14H,3-4,6H2,(H,12,15)
InChIKeyFJCIFWUZLACKNI-UHFFFAOYSA-N
XLogP0.39
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-benzimidazol-2-one?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-benzimidazol-2-one (CID 117207764) is 3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-benzimidazol-2-one?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-benzimidazol-2-one is O=c1[nH]c2ccc(O)cc2n1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-benzimidazol-2-one?
The InChIKey is FJCIFWUZLACKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c14-8-1-2-9-10(5-8)13(11(15)12-9)7-3-4-18(16,17)6-7/h1-2,5,7,14H,3-4,6H2,(H,12,15).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-benzimidazol-2-one?
3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-benzimidazol-2-one has a molecular weight of 268.29 g/mol, XLogP of 0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-benzimidazol-2-one is sourced from PubChem (CID 117207764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).