2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluoro-3-methylphenyl)ethanone

C17H15FN2OS — CID 11381456

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluoro-3-methylphenyl)ethanone
SMILESCc1cc(C(=O)CSCc2nc3ccccc3[nH]2)ccc1F
InChIInChI=1S/C17H15FN2OS/c1-11-8-12(6-7-13(11)18)16(21)9-22-10-17-19-14-4-2-3-5-15(14)20-17/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyHVIXTNQCQATAIT-UHFFFAOYSA-N
MW314.39 g/mol
LogP4.13
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluoro-3-methylphenyl)ethanone

2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluoro-3-methylphenyl)ethanone (PubChem CID 11381456) has the molecular formula C17H15FN2OS and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluoro-3-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluoro-3-methylphenyl)ethanone
PubChem CID11381456
Molecular FormulaC17H15FN2OS
Molecular Weight314.39 g/mol
Exact Mass314.09
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluoro-3-methylphenyl)ethanone
SMILESCc1cc(C(=O)CSCc2nc3ccccc3[nH]2)ccc1F
InChIInChI=1S/C17H15FN2OS/c1-11-8-12(6-7-13(11)18)16(21)9-22-10-17-19-14-4-2-3-5-15(14)20-17/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyHVIXTNQCQATAIT-UHFFFAOYSA-N
XLogP4.13
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 11200714
ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
CID 47117793
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-chlorophenyl)acetamide
CID 8762462
1-(2-ethyl-3H-benzimidazol-5-yl)-2-ethylsulfanylethanone
CID 82052672
N-(1H-benzimidazol-2-ylmethyl)-3-fluoro-4-methylbenzamide
CID 18105208
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 8761822
2-ethylsulfanyl-1-(2-propyl-3H-benzimidazol-5-yl)ethanone
CID 82052710
2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole
CID 13163511
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-benzylacetamide
CID 847863
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 24612843
2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole
CID 954581
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(2-methoxyphenyl)acetamide
CID 583439

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluoro-3-methylphenyl)ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluoro-3-methylphenyl)ethanone (CID 11381456) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluoro-3-methylphenyl)ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluoro-3-methylphenyl)ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluoro-3-methylphenyl)ethanone is Cc1cc(C(=O)CSCc2nc3ccccc3[nH]2)ccc1F.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluoro-3-methylphenyl)ethanone?
The InChIKey is HVIXTNQCQATAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2OS/c1-11-8-12(6-7-13(11)18)16(21)9-22-10-17-19-14-4-2-3-5-15(14)20-17/h2-8H,9-10H2,1H3,(H,19,20).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluoro-3-methylphenyl)ethanone?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluoro-3-methylphenyl)ethanone has a molecular weight of 314.39 g/mol, XLogP of 4.13, 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-ylmethylsulfanyl)-1-(4-fluoro-3-methylphenyl)ethanone is sourced from PubChem (CID 11381456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).