(5,6-difluoro-1H-benzimidazol-2-yl)-hydroxy-methylidene-oxo-λ6-sulfane

C8H6F2N2O2S — CID 161365649

IUPAC(5,6-difluoro-1H-benzimidazol-2-yl)-hydroxy-methylidene-oxo-λ6-sulfane
SMILESC=S(=O)(O)c1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C8H6F2N2O2S/c1-15(13,14)8-11-6-2-4(9)5(10)3-7(6)12-8/h2-3H,1H2,(H,11,12)(H,13,14)
InChIKeyYKRFAJIRUNZXEG-UHFFFAOYSA-N
MW232.21 g/mol
LogP1.39
Rot. Bonds1

About (5,6-difluoro-1H-benzimidazol-2-yl)-hydroxy-methylidene-oxo-λ6-sulfane

(5,6-difluoro-1H-benzimidazol-2-yl)-hydroxy-methylidene-oxo-λ6-sulfane (PubChem CID 161365649) has the molecular formula C8H6F2N2O2S and a molecular weight of 232.21 g/mol. Its IUPAC name is (5,6-difluoro-1H-benzimidazol-2-yl)-hydroxy-methylidene-oxo-λ6-sulfane.

Molecular Properties

Compound Name(5,6-difluoro-1H-benzimidazol-2-yl)-hydroxy-methylidene-oxo-λ6-sulfane
PubChem CID161365649
Molecular FormulaC8H6F2N2O2S
Molecular Weight232.21 g/mol
Exact Mass232.01
IUPAC Name(5,6-difluoro-1H-benzimidazol-2-yl)-hydroxy-methylidene-oxo-λ6-sulfane
SMILESC=S(=O)(O)c1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C8H6F2N2O2S/c1-15(13,14)8-11-6-2-4(9)5(10)3-7(6)12-8/h2-3H,1H2,(H,11,12)(H,13,14)
InChIKeyYKRFAJIRUNZXEG-UHFFFAOYSA-N
XLogP1.39
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (5,6-difluoro-1H-benzimidazol-2-yl)-hydroxy-methylidene-oxo-λ6-sulfane?
The IUPAC name of (5,6-difluoro-1H-benzimidazol-2-yl)-hydroxy-methylidene-oxo-λ6-sulfane (CID 161365649) is (5,6-difluoro-1H-benzimidazol-2-yl)-hydroxy-methylidene-oxo-λ6-sulfane.
What is the SMILES notation for (5,6-difluoro-1H-benzimidazol-2-yl)-hydroxy-methylidene-oxo-λ6-sulfane?
The canonical SMILES for (5,6-difluoro-1H-benzimidazol-2-yl)-hydroxy-methylidene-oxo-λ6-sulfane is C=S(=O)(O)c1nc2cc(F)c(F)cc2[nH]1.
What is the InChIKey of (5,6-difluoro-1H-benzimidazol-2-yl)-hydroxy-methylidene-oxo-λ6-sulfane?
The InChIKey is YKRFAJIRUNZXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2O2S/c1-15(13,14)8-11-6-2-4(9)5(10)3-7(6)12-8/h2-3H,1H2,(H,11,12)(H,13,14).
What are the key properties of (5,6-difluoro-1H-benzimidazol-2-yl)-hydroxy-methylidene-oxo-λ6-sulfane?
(5,6-difluoro-1H-benzimidazol-2-yl)-hydroxy-methylidene-oxo-λ6-sulfane has a molecular weight of 232.21 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-difluoro-1H-benzimidazol-2-yl)-hydroxy-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 161365649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).