2-(1H-benzimidazol-2-ylsulfanyl)-1,2-diphenylethanone

C21H16N2OS — CID 5030573

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-1,2-diphenylethanone
SMILESO=C(c1ccccc1)C(Sc1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C21H16N2OS/c24-19(15-9-3-1-4-10-15)20(16-11-5-2-6-12-16)25-21-22-17-13-7-8-14-18(17)23-21/h1-14,20H,(H,22,23)
InChIKeyMDLPUNZSVCJTNH-UHFFFAOYSA-N
MW344.44 g/mol
LogP5.28
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylsulfanyl)-1,2-diphenylethanone

2-(1H-benzimidazol-2-ylsulfanyl)-1,2-diphenylethanone (PubChem CID 5030573) has the molecular formula C21H16N2OS and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-1,2-diphenylethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-1,2-diphenylethanone
PubChem CID5030573
Molecular FormulaC21H16N2OS
Molecular Weight344.44 g/mol
Exact Mass344.10
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-1,2-diphenylethanone
SMILESO=C(c1ccccc1)C(Sc1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C21H16N2OS/c24-19(15-9-3-1-4-10-15)20(16-11-5-2-6-12-16)25-21-22-17-13-7-8-14-18(17)23-21/h1-14,20H,(H,22,23)
InChIKeyMDLPUNZSVCJTNH-UHFFFAOYSA-N
XLogP5.28
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.44
LogP ≤ 55.28
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)-1,2-diphenylethanone?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1,2-diphenylethanone (CID 5030573) is 2-(1H-benzimidazol-2-ylsulfanyl)-1,2-diphenylethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-1,2-diphenylethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-1,2-diphenylethanone is O=C(c1ccccc1)C(Sc1nc2ccccc2[nH]1)c1ccccc1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-1,2-diphenylethanone?
The InChIKey is MDLPUNZSVCJTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2OS/c24-19(15-9-3-1-4-10-15)20(16-11-5-2-6-12-16)25-21-22-17-13-7-8-14-18(17)23-21/h1-14,20H,(H,22,23).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-1,2-diphenylethanone?
2-(1H-benzimidazol-2-ylsulfanyl)-1,2-diphenylethanone has a molecular weight of 344.44 g/mol, XLogP of 5.28, 5 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)-1,2-diphenylethanone is sourced from PubChem (CID 5030573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).