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

C12H14N2O4S — CID 117208714

IUPAC3-(1,1-dioxothian-3-yl)-4-hydroxy-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cccc(O)c2n1C1CCCS(=O)(=O)C1
InChIInChI=1S/C12H14N2O4S/c15-10-5-1-4-9-11(10)14(12(16)13-9)8-3-2-6-19(17,18)7-8/h1,4-5,8,15H,2-3,6-7H2,(H,13,16)
InChIKeyKTRKVSNGDQZOHU-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.78
Rot. Bonds1

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

3-(1,1-dioxothian-3-yl)-4-hydroxy-1H-benzimidazol-2-one (PubChem CID 117208714) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-(1,1-dioxothian-3-yl)-4-hydroxy-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(1,1-dioxothian-3-yl)-4-hydroxy-1H-benzimidazol-2-one
PubChem CID117208714
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name3-(1,1-dioxothian-3-yl)-4-hydroxy-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cccc(O)c2n1C1CCCS(=O)(=O)C1
InChIInChI=1S/C12H14N2O4S/c15-10-5-1-4-9-11(10)14(12(16)13-9)8-3-2-6-19(17,18)7-8/h1,4-5,8,15H,2-3,6-7H2,(H,13,16)
InChIKeyKTRKVSNGDQZOHU-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

4-chloro-3-(1,1-dioxothiolan-3-yl)-1H-benzimidazol-2-one
CID 117208544
3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-quinazoline-2,4-dione
CID 117260927
4-hydroxy-3-(1-methylpiperidin-3-yl)-1H-benzimidazol-2-one
CID 117208718
4-hydroxy-3-(oxan-3-yl)-1H-benzimidazol-2-one
CID 117208712
4-hydroxy-3-piperidin-4-yl-1H-benzimidazol-2-one
CID 84796017
4-hydroxy-3-(thiolan-3-yl)-1H-benzimidazol-2-one
CID 117208560
3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazol-2-one
CID 117207164
3-(1,1-dioxothian-4-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931525
5-chloro-3-(1,1-dioxothiolan-3-yl)-1H-quinazoline-2,4-dione
CID 117260913
5-chloro-3-(1,1-dioxothian-3-yl)-1H-benzimidazol-2-one
CID 117207903
3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-benzimidazol-2-one
CID 117207764
4-bromo-3-cyclopropyl-1H-benzimidazol-2-one
CID 83843837

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-3-yl)-4-hydroxy-1H-benzimidazol-2-one?
The IUPAC name of 3-(1,1-dioxothian-3-yl)-4-hydroxy-1H-benzimidazol-2-one (CID 117208714) is 3-(1,1-dioxothian-3-yl)-4-hydroxy-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(1,1-dioxothian-3-yl)-4-hydroxy-1H-benzimidazol-2-one?
The canonical SMILES for 3-(1,1-dioxothian-3-yl)-4-hydroxy-1H-benzimidazol-2-one is O=c1[nH]c2cccc(O)c2n1C1CCCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothian-3-yl)-4-hydroxy-1H-benzimidazol-2-one?
The InChIKey is KTRKVSNGDQZOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c15-10-5-1-4-9-11(10)14(12(16)13-9)8-3-2-6-19(17,18)7-8/h1,4-5,8,15H,2-3,6-7H2,(H,13,16).
What are the key properties of 3-(1,1-dioxothian-3-yl)-4-hydroxy-1H-benzimidazol-2-one?
3-(1,1-dioxothian-3-yl)-4-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-3-yl)-4-hydroxy-1H-benzimidazol-2-one is sourced from PubChem (CID 117208714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).