5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentan-2-one

C14H16N2OS — CID 47163722

IUPAC5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentan-2-one
SMILESCC(=O)CCCSc1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C14H16N2OS/c1-11(17)6-5-9-18-14-15-10-13(16-14)12-7-3-2-4-8-12/h2-4,7-8,10H,5-6,9H2,1H3,(H,15,16)
InChIKeyMJHRYNGFZJGARO-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.54
Rot. Bonds6

About 5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentan-2-one

5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentan-2-one (PubChem CID 47163722) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentan-2-one.

Molecular Properties

Compound Name5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentan-2-one
PubChem CID47163722
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentan-2-one
SMILESCC(=O)CCCSc1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C14H16N2OS/c1-11(17)6-5-9-18-14-15-10-13(16-14)12-7-3-2-4-8-12/h2-4,7-8,10H,5-6,9H2,1H3,(H,15,16)
InChIKeyMJHRYNGFZJGARO-UHFFFAOYSA-N
XLogP3.54
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentan-2-one?
The IUPAC name of 5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentan-2-one (CID 47163722) is 5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentan-2-one.
What is the SMILES notation for 5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentan-2-one?
The canonical SMILES for 5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentan-2-one is CC(=O)CCCSc1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentan-2-one?
The InChIKey is MJHRYNGFZJGARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-11(17)6-5-9-18-14-15-10-13(16-14)12-7-3-2-4-8-12/h2-4,7-8,10H,5-6,9H2,1H3,(H,15,16).
What are the key properties of 5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentan-2-one?
5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentan-2-one has a molecular weight of 260.36 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]pentan-2-one is sourced from PubChem (CID 47163722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).