5-hydroxy-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]pyran-4-one

C14H9F3N2O3S — CID 75426662

IUPAC5-hydroxy-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]pyran-4-one
SMILESO=c1cc(CSc2nc3ccc(C(F)(F)F)cc3[nH]2)occ1O
InChIInChI=1S/C14H9F3N2O3S/c15-14(16,17)7-1-2-9-10(3-7)19-13(18-9)23-6-8-4-11(20)12(21)5-22-8/h1-5,21H,6H2,(H,18,19)
InChIKeyONJRUMKIOOJXIV-UHFFFAOYSA-N
MW342.30 g/mol
LogP3.53
Rot. Bonds3

About 5-hydroxy-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]pyran-4-one

5-hydroxy-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]pyran-4-one (PubChem CID 75426662) has the molecular formula C14H9F3N2O3S and a molecular weight of 342.30 g/mol. Its IUPAC name is 5-hydroxy-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]pyran-4-one
PubChem CID75426662
Molecular FormulaC14H9F3N2O3S
Molecular Weight342.30 g/mol
Exact Mass342.03
IUPAC Name5-hydroxy-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]pyran-4-one
SMILESO=c1cc(CSc2nc3ccc(C(F)(F)F)cc3[nH]2)occ1O
InChIInChI=1S/C14H9F3N2O3S/c15-14(16,17)7-1-2-9-10(3-7)19-13(18-9)23-6-8-4-11(20)12(21)5-22-8/h1-5,21H,6H2,(H,18,19)
InChIKeyONJRUMKIOOJXIV-UHFFFAOYSA-N
XLogP3.53
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;hydrobromide
CID 2798753
2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]ethanethioamide
CID 84614990
5-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid
CID 115979892
2-methyl-1-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]propan-2-amine
CID 84617046
2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;dihydrochloride
CID 23363009
4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]butan-1-amine
CID 84614974
4-[2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]morpholine
CID 54161012
2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-benzimidazole
CID 11822979
2-(3,7-dimethylocta-2,6-dienylsulfanyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 67916028
N-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide
CID 86282679
1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanone
CID 67378249
2-fluoro-6-(trifluoromethyl)-1H-benzimidazole
CID 131028936

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]pyran-4-one (CID 75426662) is 5-hydroxy-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]pyran-4-one is O=c1cc(CSc2nc3ccc(C(F)(F)F)cc3[nH]2)occ1O.
What is the InChIKey of 5-hydroxy-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]pyran-4-one?
The InChIKey is ONJRUMKIOOJXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O3S/c15-14(16,17)7-1-2-9-10(3-7)19-13(18-9)23-6-8-4-11(20)12(21)5-22-8/h1-5,21H,6H2,(H,18,19).
What are the key properties of 5-hydroxy-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]pyran-4-one?
5-hydroxy-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]pyran-4-one has a molecular weight of 342.30 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]pyran-4-one is sourced from PubChem (CID 75426662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).