S-(6-benzyl-1H-benzimidazol-2-yl) ethanethioate

C16H14N2OS — CID 21269543

IUPACS-(6-benzyl-1H-benzimidazol-2-yl) ethanethioate
SMILESCC(=O)Sc1nc2ccc(Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C16H14N2OS/c1-11(19)20-16-17-14-8-7-13(10-15(14)18-16)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,17,18)
InChIKeyGYPLKLGBBFDJPK-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.79
Rot. Bonds3

About S-(6-benzyl-1H-benzimidazol-2-yl) ethanethioate

S-(6-benzyl-1H-benzimidazol-2-yl) ethanethioate (PubChem CID 21269543) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is S-(6-benzyl-1H-benzimidazol-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(6-benzyl-1H-benzimidazol-2-yl) ethanethioate
PubChem CID21269543
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC NameS-(6-benzyl-1H-benzimidazol-2-yl) ethanethioate
SMILESCC(=O)Sc1nc2ccc(Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C16H14N2OS/c1-11(19)20-16-17-14-8-7-13(10-15(14)18-16)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,17,18)
InChIKeyGYPLKLGBBFDJPK-UHFFFAOYSA-N
XLogP3.79
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-benzyl-1H-benzimidazole-2-carboxylic acid
CID 76845904
4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid
CID 116927206
2-(6-benzyl-1H-benzimidazole-2-carbonyl)-N-methylpyrimidine-5-carboxamide
CID 142166594
methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
[6-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl] hydrogen carbonate
CID 70472758
methyl 2-(2-ethylsulfanyl-3H-benzimidazol-5-yl)acetate
CID 135263173
[6-[(2-hydroxyphenyl)methyl]-1H-benzimidazol-2-yl]carbamic acid
CID 67736355
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-phenylmethoxyacetamide
CID 51139881
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
N-methyl-2-methylsulfanyl-3H-benzimidazole-5-carboxamide
CID 11356474
4-(5-benzyl-2-sulfanylidene-3H-benzimidazol-1-yl)butan-2-one
CID 21269546
N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-2-phenylacetamide
CID 110791481

Frequently Asked Questions

What is the IUPAC name of S-(6-benzyl-1H-benzimidazol-2-yl) ethanethioate?
The IUPAC name of S-(6-benzyl-1H-benzimidazol-2-yl) ethanethioate (CID 21269543) is S-(6-benzyl-1H-benzimidazol-2-yl) ethanethioate.
What is the SMILES notation for S-(6-benzyl-1H-benzimidazol-2-yl) ethanethioate?
The canonical SMILES for S-(6-benzyl-1H-benzimidazol-2-yl) ethanethioate is CC(=O)Sc1nc2ccc(Cc3ccccc3)cc2[nH]1.
What is the InChIKey of S-(6-benzyl-1H-benzimidazol-2-yl) ethanethioate?
The InChIKey is GYPLKLGBBFDJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-11(19)20-16-17-14-8-7-13(10-15(14)18-16)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,17,18).
What are the key properties of S-(6-benzyl-1H-benzimidazol-2-yl) ethanethioate?
S-(6-benzyl-1H-benzimidazol-2-yl) ethanethioate has a molecular weight of 282.37 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(6-benzyl-1H-benzimidazol-2-yl) ethanethioate is sourced from PubChem (CID 21269543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).