2-(1H-benzimidazol-2-ylsulfanyl)-1-(9H-fluoren-3-yl)ethanone

C22H16N2OS — CID 2420704

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-1-(9H-fluoren-3-yl)ethanone
SMILESO=C(CSc1nc2ccccc2[nH]1)c1ccc2c(c1)-c1ccccc1C2
InChIInChI=1S/C22H16N2OS/c25-21(13-26-22-23-19-7-3-4-8-20(19)24-22)16-10-9-15-11-14-5-1-2-6-17(14)18(15)12-16/h1-10,12H,11,13H2,(H,23,24)
InChIKeyKMUDKCMVAWQHSQ-UHFFFAOYSA-N
MW356.45 g/mol
LogP5.11
Rot. Bonds4

About 2-(1H-benzimidazol-2-ylsulfanyl)-1-(9H-fluoren-3-yl)ethanone

2-(1H-benzimidazol-2-ylsulfanyl)-1-(9H-fluoren-3-yl)ethanone (PubChem CID 2420704) has the molecular formula C22H16N2OS and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-1-(9H-fluoren-3-yl)ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-1-(9H-fluoren-3-yl)ethanone
PubChem CID2420704
Molecular FormulaC22H16N2OS
Molecular Weight356.45 g/mol
Exact Mass356.10
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-1-(9H-fluoren-3-yl)ethanone
SMILESO=C(CSc1nc2ccccc2[nH]1)c1ccc2c(c1)-c1ccccc1C2
InChIInChI=1S/C22H16N2OS/c25-21(13-26-22-23-19-7-3-4-8-20(19)24-22)16-10-9-15-11-14-5-1-2-6-17(14)18(15)12-16/h1-10,12H,11,13H2,(H,23,24)
InChIKeyKMUDKCMVAWQHSQ-UHFFFAOYSA-N
XLogP5.11
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.45
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(9H-fluoren-3-yl)ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(9H-fluoren-3-yl)ethanone (CID 2420704) is 2-(1H-benzimidazol-2-ylsulfanyl)-1-(9H-fluoren-3-yl)ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(9H-fluoren-3-yl)ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(9H-fluoren-3-yl)ethanone is O=C(CSc1nc2ccccc2[nH]1)c1ccc2c(c1)-c1ccccc1C2.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(9H-fluoren-3-yl)ethanone?
The InChIKey is KMUDKCMVAWQHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2OS/c25-21(13-26-22-23-19-7-3-4-8-20(19)24-22)16-10-9-15-11-14-5-1-2-6-17(14)18(15)12-16/h1-10,12H,11,13H2,(H,23,24).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(9H-fluoren-3-yl)ethanone?
2-(1H-benzimidazol-2-ylsulfanyl)-1-(9H-fluoren-3-yl)ethanone has a molecular weight of 356.45 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(9H-fluoren-3-yl)ethanone is sourced from PubChem (CID 2420704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).