3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclohexan-1-one

C15H18N2O2S — CID 64715864

IUPAC3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclohexan-1-one
SMILESCCOc1ccc2nc(SC3CCCC(=O)C3)[nH]c2c1
InChIInChI=1S/C15H18N2O2S/c1-2-19-11-6-7-13-14(9-11)17-15(16-13)20-12-5-3-4-10(18)8-12/h6-7,9,12H,2-5,8H2,1H3,(H,16,17)
InChIKeyPLPNSHDUFYQBIL-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.57
Rot. Bonds4

About 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclohexan-1-one

3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclohexan-1-one (PubChem CID 64715864) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclohexan-1-one
PubChem CID64715864
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclohexan-1-one
SMILESCCOc1ccc2nc(SC3CCCC(=O)C3)[nH]c2c1
InChIInChI=1S/C15H18N2O2S/c1-2-19-11-6-7-13-14(9-11)17-15(16-13)20-12-5-3-4-10(18)8-12/h6-7,9,12H,2-5,8H2,1H3,(H,16,17)
InChIKeyPLPNSHDUFYQBIL-UHFFFAOYSA-N
XLogP3.57
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclohexan-1-one?
The IUPAC name of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclohexan-1-one (CID 64715864) is 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclohexan-1-one.
What is the SMILES notation for 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclohexan-1-one?
The canonical SMILES for 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclohexan-1-one is CCOc1ccc2nc(SC3CCCC(=O)C3)[nH]c2c1.
What is the InChIKey of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclohexan-1-one?
The InChIKey is PLPNSHDUFYQBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-2-19-11-6-7-13-14(9-11)17-15(16-13)20-12-5-3-4-10(18)8-12/h6-7,9,12H,2-5,8H2,1H3,(H,16,17).
What are the key properties of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclohexan-1-one?
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclohexan-1-one has a molecular weight of 290.39 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 64715864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).