3-(1,1-dioxothian-4-yl)-6-hydroxy-1H-benzimidazol-2-one

C12H14N2O4S — CID 117207061

IUPAC3-(1,1-dioxothian-4-yl)-6-hydroxy-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(O)ccc2n1C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H14N2O4S/c15-9-1-2-11-10(7-9)13-12(16)14(11)8-3-5-19(17,18)6-4-8/h1-2,7-8,15H,3-6H2,(H,13,16)
InChIKeyUANZXNIIEXVEQO-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.78
Rot. Bonds1

About 3-(1,1-dioxothian-4-yl)-6-hydroxy-1H-benzimidazol-2-one

3-(1,1-dioxothian-4-yl)-6-hydroxy-1H-benzimidazol-2-one (PubChem CID 117207061) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-(1,1-dioxothian-4-yl)-6-hydroxy-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(1,1-dioxothian-4-yl)-6-hydroxy-1H-benzimidazol-2-one
PubChem CID117207061
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name3-(1,1-dioxothian-4-yl)-6-hydroxy-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(O)ccc2n1C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H14N2O4S/c15-9-1-2-11-10(7-9)13-12(16)14(11)8-3-5-19(17,18)6-4-8/h1-2,7-8,15H,3-6H2,(H,13,16)
InChIKeyUANZXNIIEXVEQO-UHFFFAOYSA-N
XLogP0.78
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-hydroxy-3-piperidin-4-yl-1H-benzimidazol-2-one
CID 83415288
3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-benzimidazol-2-one
CID 117207764
6-hydroxy-3-(thiolan-3-yl)-1H-benzimidazol-2-one
CID 117207033
3-cyclopropyl-7-hydroxy-1H-quinazoline-2,4-dione
CID 117261706
3-cyclopropyl-6-(hydroxymethyl)-1H-benzimidazol-2-one
CID 84672284
3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazol-2-one
CID 117207164
methyl 1-cyclopropyl-2-oxo-3H-benzimidazole-5-carboxylate
CID 83415039
3-cyclopropyl-6-ethyl-1H-benzimidazol-2-one
CID 67559926
3-cyclopropyl-6-[2-(methylamino)acetyl]-1H-benzimidazol-2-one
CID 117365069
3-cyclohexyl-6-hydroxy-1H-quinazoline-2,4-dione
CID 117261439
3-(1,1-dioxothian-4-yl)-7-fluoro-1H-quinazoline-2,4-dione
CID 117261520
5-hydroxy-3-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazol-2-one
CID 117207805

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-4-yl)-6-hydroxy-1H-benzimidazol-2-one?
The IUPAC name of 3-(1,1-dioxothian-4-yl)-6-hydroxy-1H-benzimidazol-2-one (CID 117207061) is 3-(1,1-dioxothian-4-yl)-6-hydroxy-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(1,1-dioxothian-4-yl)-6-hydroxy-1H-benzimidazol-2-one?
The canonical SMILES for 3-(1,1-dioxothian-4-yl)-6-hydroxy-1H-benzimidazol-2-one is O=c1[nH]c2cc(O)ccc2n1C1CCS(=O)(=O)CC1.
What is the InChIKey of 3-(1,1-dioxothian-4-yl)-6-hydroxy-1H-benzimidazol-2-one?
The InChIKey is UANZXNIIEXVEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c15-9-1-2-11-10(7-9)13-12(16)14(11)8-3-5-19(17,18)6-4-8/h1-2,7-8,15H,3-6H2,(H,13,16).
What are the key properties of 3-(1,1-dioxothian-4-yl)-6-hydroxy-1H-benzimidazol-2-one?
3-(1,1-dioxothian-4-yl)-6-hydroxy-1H-benzimidazol-2-one has a molecular weight of 282.32 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-4-yl)-6-hydroxy-1H-benzimidazol-2-one is sourced from PubChem (CID 117207061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).