2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]benzimidazole-6-thione

C8H4F2N2O2S — CID 11401952

IUPAC2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]benzimidazole-6-thione
SMILESFC1(F)Oc2cc3[nH]c(=S)[nH]c3cc2O1
InChIInChI=1S/C8H4F2N2O2S/c9-8(10)13-5-1-3-4(2-6(5)14-8)12-7(15)11-3/h1-2H,(H2,11,12,15)
InChIKeyZQGOGEONCRLRBX-UHFFFAOYSA-N
MW230.19 g/mol
LogP2.55
Rot. Bonds

About 2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]benzimidazole-6-thione

2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]benzimidazole-6-thione (PubChem CID 11401952) has the molecular formula C8H4F2N2O2S and a molecular weight of 230.19 g/mol. Its IUPAC name is 2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]benzimidazole-6-thione.

Molecular Properties

Compound Name2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]benzimidazole-6-thione
PubChem CID11401952
Molecular FormulaC8H4F2N2O2S
Molecular Weight230.19 g/mol
Exact Mass230.00
IUPAC Name2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]benzimidazole-6-thione
SMILESFC1(F)Oc2cc3[nH]c(=S)[nH]c3cc2O1
InChIInChI=1S/C8H4F2N2O2S/c9-8(10)13-5-1-3-4(2-6(5)14-8)12-7(15)11-3/h1-2H,(H2,11,12,15)
InChIKeyZQGOGEONCRLRBX-UHFFFAOYSA-N
XLogP2.55
TPSA50.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]benzimidazole-6-thione?
The IUPAC name of 2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]benzimidazole-6-thione (CID 11401952) is 2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]benzimidazole-6-thione.
What is the SMILES notation for 2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]benzimidazole-6-thione?
The canonical SMILES for 2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]benzimidazole-6-thione is FC1(F)Oc2cc3[nH]c(=S)[nH]c3cc2O1.
What is the InChIKey of 2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]benzimidazole-6-thione?
The InChIKey is ZQGOGEONCRLRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2N2O2S/c9-8(10)13-5-1-3-4(2-6(5)14-8)12-7(15)11-3/h1-2H,(H2,11,12,15).
What are the key properties of 2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]benzimidazole-6-thione?
2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]benzimidazole-6-thione has a molecular weight of 230.19 g/mol, XLogP of 2.55, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]benzimidazole-6-thione is sourced from PubChem (CID 11401952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).