3-(1,1-dioxothiolan-3-yl)-4,5-difluoro-1H-benzimidazole-2-thione

C11H10F2N2O2S2 — CID 55085883

IUPAC3-(1,1-dioxothiolan-3-yl)-4,5-difluoro-1H-benzimidazole-2-thione
SMILESO=S1(=O)CCC(n2c(=S)[nH]c3ccc(F)c(F)c32)C1
InChIInChI=1S/C11H10F2N2O2S2/c12-7-1-2-8-10(9(7)13)15(11(18)14-8)6-3-4-19(16,17)5-6/h1-2,6H,3-5H2,(H,14,18)
InChIKeyYWERZGFJLICIMZ-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.34
Rot. Bonds1

About 3-(1,1-dioxothiolan-3-yl)-4,5-difluoro-1H-benzimidazole-2-thione

3-(1,1-dioxothiolan-3-yl)-4,5-difluoro-1H-benzimidazole-2-thione (PubChem CID 55085883) has the molecular formula C11H10F2N2O2S2 and a molecular weight of 304.34 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-4,5-difluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-4,5-difluoro-1H-benzimidazole-2-thione
PubChem CID55085883
Molecular FormulaC11H10F2N2O2S2
Molecular Weight304.34 g/mol
Exact Mass304.02
IUPAC Name3-(1,1-dioxothiolan-3-yl)-4,5-difluoro-1H-benzimidazole-2-thione
SMILESO=S1(=O)CCC(n2c(=S)[nH]c3ccc(F)c(F)c32)C1
InChIInChI=1S/C11H10F2N2O2S2/c12-7-1-2-8-10(9(7)13)15(11(18)14-8)6-3-4-19(16,17)5-6/h1-2,6H,3-5H2,(H,14,18)
InChIKeyYWERZGFJLICIMZ-UHFFFAOYSA-N
XLogP2.34
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.34
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)-4,5-difluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-4,5-difluoro-1H-benzimidazole-2-thione (CID 55085883) is 3-(1,1-dioxothiolan-3-yl)-4,5-difluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-4,5-difluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-4,5-difluoro-1H-benzimidazole-2-thione is O=S1(=O)CCC(n2c(=S)[nH]c3ccc(F)c(F)c32)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-4,5-difluoro-1H-benzimidazole-2-thione?
The InChIKey is YWERZGFJLICIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O2S2/c12-7-1-2-8-10(9(7)13)15(11(18)14-8)6-3-4-19(16,17)5-6/h1-2,6H,3-5H2,(H,14,18).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-4,5-difluoro-1H-benzimidazole-2-thione?
3-(1,1-dioxothiolan-3-yl)-4,5-difluoro-1H-benzimidazole-2-thione has a molecular weight of 304.34 g/mol, XLogP of 2.34, 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)-4,5-difluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 55085883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).