1-(1-ethyl-2-sulfanylidene-3H-benzimidazol-5-yl)butan-1-one

C13H16N2OS — CID 4830551

IUPAC1-(1-ethyl-2-sulfanylidene-3H-benzimidazol-5-yl)butan-1-one
SMILESCCCC(=O)c1ccc2c(c1)[nH]c(=S)n2CC
InChIInChI=1S/C13H16N2OS/c1-3-5-12(16)9-6-7-11-10(8-9)14-13(17)15(11)4-2/h6-8H,3-5H2,1-2H3,(H,14,17)
InChIKeyHJTOBSBSIXYXOW-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.70
Rot. Bonds4

About 1-(1-ethyl-2-sulfanylidene-3H-benzimidazol-5-yl)butan-1-one

1-(1-ethyl-2-sulfanylidene-3H-benzimidazol-5-yl)butan-1-one (PubChem CID 4830551) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-(1-ethyl-2-sulfanylidene-3H-benzimidazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-(1-ethyl-2-sulfanylidene-3H-benzimidazol-5-yl)butan-1-one
PubChem CID4830551
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name1-(1-ethyl-2-sulfanylidene-3H-benzimidazol-5-yl)butan-1-one
SMILESCCCC(=O)c1ccc2c(c1)[nH]c(=S)n2CC
InChIInChI=1S/C13H16N2OS/c1-3-5-12(16)9-6-7-11-10(8-9)14-13(17)15(11)4-2/h6-8H,3-5H2,1-2H3,(H,14,17)
InChIKeyHJTOBSBSIXYXOW-UHFFFAOYSA-N
XLogP3.70
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2-sulfanylidene-3H-benzimidazol-5-yl)butan-1-one?
The IUPAC name of 1-(1-ethyl-2-sulfanylidene-3H-benzimidazol-5-yl)butan-1-one (CID 4830551) is 1-(1-ethyl-2-sulfanylidene-3H-benzimidazol-5-yl)butan-1-one.
What is the SMILES notation for 1-(1-ethyl-2-sulfanylidene-3H-benzimidazol-5-yl)butan-1-one?
The canonical SMILES for 1-(1-ethyl-2-sulfanylidene-3H-benzimidazol-5-yl)butan-1-one is CCCC(=O)c1ccc2c(c1)[nH]c(=S)n2CC.
What is the InChIKey of 1-(1-ethyl-2-sulfanylidene-3H-benzimidazol-5-yl)butan-1-one?
The InChIKey is HJTOBSBSIXYXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-3-5-12(16)9-6-7-11-10(8-9)14-13(17)15(11)4-2/h6-8H,3-5H2,1-2H3,(H,14,17).
What are the key properties of 1-(1-ethyl-2-sulfanylidene-3H-benzimidazol-5-yl)butan-1-one?
1-(1-ethyl-2-sulfanylidene-3H-benzimidazol-5-yl)butan-1-one has a molecular weight of 248.35 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2-sulfanylidene-3H-benzimidazol-5-yl)butan-1-one is sourced from PubChem (CID 4830551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).