5,6-difluoro-2-prop-2-ynylsulfanyl-1H-benzimidazole

C10H6F2N2S — CID 84616894

IUPAC5,6-difluoro-2-prop-2-ynylsulfanyl-1H-benzimidazole
SMILESC#CCSc1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C10H6F2N2S/c1-2-3-15-10-13-8-4-6(11)7(12)5-9(8)14-10/h1,4-5H,3H2,(H,13,14)
InChIKeyICABFEXVFUVTFN-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.57
Rot. Bonds2

About 5,6-difluoro-2-prop-2-ynylsulfanyl-1H-benzimidazole

5,6-difluoro-2-prop-2-ynylsulfanyl-1H-benzimidazole (PubChem CID 84616894) has the molecular formula C10H6F2N2S and a molecular weight of 224.23 g/mol. Its IUPAC name is 5,6-difluoro-2-prop-2-ynylsulfanyl-1H-benzimidazole.

Molecular Properties

Compound Name5,6-difluoro-2-prop-2-ynylsulfanyl-1H-benzimidazole
PubChem CID84616894
Molecular FormulaC10H6F2N2S
Molecular Weight224.23 g/mol
Exact Mass224.02
IUPAC Name5,6-difluoro-2-prop-2-ynylsulfanyl-1H-benzimidazole
SMILESC#CCSc1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C10H6F2N2S/c1-2-3-15-10-13-8-4-6(11)7(12)5-9(8)14-10/h1,4-5H,3H2,(H,13,14)
InChIKeyICABFEXVFUVTFN-UHFFFAOYSA-N
XLogP2.57
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-ynylsulfanyl-3H-benzimidazol-5-ol
CID 84617405
3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanenitrile
CID 33361420
(5,6-difluoro-1H-benzimidazol-2-yl) thiohypoiodite
CID 155081912
2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole
CID 52558968
3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 84616870
2-[(2,3-difluorophenyl)methylsulfanyl]-5,6-difluoro-1H-benzimidazole
CID 52559013
5,6-difluoro-2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole
CID 11522249
5,6-difluoro-2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole
CID 47364837
2-[2-(benzenesulfonyl)ethylsulfanyl]-5,6-difluoro-1H-benzimidazole
CID 34382170
3-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]imidazolidine-2,4-dione
CID 39042087
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone
CID 1046644
4-chloro-N'-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]benzohydrazide
CID 34375476

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-prop-2-ynylsulfanyl-1H-benzimidazole?
The IUPAC name of 5,6-difluoro-2-prop-2-ynylsulfanyl-1H-benzimidazole (CID 84616894) is 5,6-difluoro-2-prop-2-ynylsulfanyl-1H-benzimidazole.
What is the SMILES notation for 5,6-difluoro-2-prop-2-ynylsulfanyl-1H-benzimidazole?
The canonical SMILES for 5,6-difluoro-2-prop-2-ynylsulfanyl-1H-benzimidazole is C#CCSc1nc2cc(F)c(F)cc2[nH]1.
What is the InChIKey of 5,6-difluoro-2-prop-2-ynylsulfanyl-1H-benzimidazole?
The InChIKey is ICABFEXVFUVTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N2S/c1-2-3-15-10-13-8-4-6(11)7(12)5-9(8)14-10/h1,4-5H,3H2,(H,13,14).
What are the key properties of 5,6-difluoro-2-prop-2-ynylsulfanyl-1H-benzimidazole?
5,6-difluoro-2-prop-2-ynylsulfanyl-1H-benzimidazole has a molecular weight of 224.23 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-prop-2-ynylsulfanyl-1H-benzimidazole is sourced from PubChem (CID 84616894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).