3-(1,1-dioxothiolan-3-yl)-5-fluoro-1H-benzimidazole-2-thione

C11H11FN2O2S2 — CID 55067499

IUPAC3-(1,1-dioxothiolan-3-yl)-5-fluoro-1H-benzimidazole-2-thione
SMILESO=S1(=O)CCC(n2c(=S)[nH]c3ccc(F)cc32)C1
InChIInChI=1S/C11H11FN2O2S2/c12-7-1-2-9-10(5-7)14(11(17)13-9)8-3-4-18(15,16)6-8/h1-2,5,8H,3-4,6H2,(H,13,17)
InChIKeyOPQALMIZRLLVLH-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.20
Rot. Bonds1

About 3-(1,1-dioxothiolan-3-yl)-5-fluoro-1H-benzimidazole-2-thione

3-(1,1-dioxothiolan-3-yl)-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 55067499) has the molecular formula C11H11FN2O2S2 and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-5-fluoro-1H-benzimidazole-2-thione
PubChem CID55067499
Molecular FormulaC11H11FN2O2S2
Molecular Weight286.35 g/mol
Exact Mass286.02
IUPAC Name3-(1,1-dioxothiolan-3-yl)-5-fluoro-1H-benzimidazole-2-thione
SMILESO=S1(=O)CCC(n2c(=S)[nH]c3ccc(F)cc32)C1
InChIInChI=1S/C11H11FN2O2S2/c12-7-1-2-9-10(5-7)14(11(17)13-9)8-3-4-18(15,16)6-8/h1-2,5,8H,3-4,6H2,(H,13,17)
InChIKeyOPQALMIZRLLVLH-UHFFFAOYSA-N
XLogP2.20
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-5-fluoro-1H-benzimidazole-2-thione (CID 55067499) is 3-(1,1-dioxothiolan-3-yl)-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-5-fluoro-1H-benzimidazole-2-thione is O=S1(=O)CCC(n2c(=S)[nH]c3ccc(F)cc32)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is OPQALMIZRLLVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2S2/c12-7-1-2-9-10(5-7)14(11(17)13-9)8-3-4-18(15,16)6-8/h1-2,5,8H,3-4,6H2,(H,13,17).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-5-fluoro-1H-benzimidazole-2-thione?
3-(1,1-dioxothiolan-3-yl)-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 286.35 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 55067499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).