1-(3-methylbenzo[e]benzimidazol-2-yl)sulfanylpropan-2-one

C15H14N2OS — CID 5056702

IUPAC1-(3-methylbenzo[e]benzimidazol-2-yl)sulfanylpropan-2-one
SMILESCC(=O)CSc1nc2c3ccccc3ccc2n1C
InChIInChI=1S/C15H14N2OS/c1-10(18)9-19-15-16-14-12-6-4-3-5-11(12)7-8-13(14)17(15)2/h3-8H,9H2,1-2H3
InChIKeyDKTDGKLLQNMNGQ-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.41
Rot. Bonds3

About 1-(3-methylbenzo[e]benzimidazol-2-yl)sulfanylpropan-2-one

1-(3-methylbenzo[e]benzimidazol-2-yl)sulfanylpropan-2-one (PubChem CID 5056702) has the molecular formula C15H14N2OS and a molecular weight of 270.36 g/mol. Its IUPAC name is 1-(3-methylbenzo[e]benzimidazol-2-yl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(3-methylbenzo[e]benzimidazol-2-yl)sulfanylpropan-2-one
PubChem CID5056702
Molecular FormulaC15H14N2OS
Molecular Weight270.36 g/mol
Exact Mass270.08
IUPAC Name1-(3-methylbenzo[e]benzimidazol-2-yl)sulfanylpropan-2-one
SMILESCC(=O)CSc1nc2c3ccccc3ccc2n1C
InChIInChI=1S/C15H14N2OS/c1-10(18)9-19-15-16-14-12-6-4-3-5-11(12)7-8-13(14)17(15)2/h3-8H,9H2,1-2H3
InChIKeyDKTDGKLLQNMNGQ-UHFFFAOYSA-N
XLogP3.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbenzo[e]benzimidazol-2-yl)sulfanylpropan-2-one?
The IUPAC name of 1-(3-methylbenzo[e]benzimidazol-2-yl)sulfanylpropan-2-one (CID 5056702) is 1-(3-methylbenzo[e]benzimidazol-2-yl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(3-methylbenzo[e]benzimidazol-2-yl)sulfanylpropan-2-one?
The canonical SMILES for 1-(3-methylbenzo[e]benzimidazol-2-yl)sulfanylpropan-2-one is CC(=O)CSc1nc2c3ccccc3ccc2n1C.
What is the InChIKey of 1-(3-methylbenzo[e]benzimidazol-2-yl)sulfanylpropan-2-one?
The InChIKey is DKTDGKLLQNMNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS/c1-10(18)9-19-15-16-14-12-6-4-3-5-11(12)7-8-13(14)17(15)2/h3-8H,9H2,1-2H3.
What are the key properties of 1-(3-methylbenzo[e]benzimidazol-2-yl)sulfanylpropan-2-one?
1-(3-methylbenzo[e]benzimidazol-2-yl)sulfanylpropan-2-one has a molecular weight of 270.36 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbenzo[e]benzimidazol-2-yl)sulfanylpropan-2-one is sourced from PubChem (CID 5056702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).