1-[4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenyl]ethanone

C15H16N2OS — CID 66148431

IUPAC1-[4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenyl]ethanone
SMILESCC(=O)c1ccc(SCc2cncn2C2CC2)cc1
InChIInChI=1S/C15H16N2OS/c1-11(18)12-2-6-15(7-3-12)19-9-14-8-16-10-17(14)13-4-5-13/h2-3,6-8,10,13H,4-5,9H2,1H3
InChIKeyGZEJUIZXIYVPPY-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.71
Rot. Bonds5

About 1-[4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenyl]ethanone

1-[4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenyl]ethanone (PubChem CID 66148431) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-[4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenyl]ethanone
PubChem CID66148431
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name1-[4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenyl]ethanone
SMILESCC(=O)c1ccc(SCc2cncn2C2CC2)cc1
InChIInChI=1S/C15H16N2OS/c1-11(18)12-2-6-15(7-3-12)19-9-14-8-16-10-17(14)13-4-5-13/h2-3,6-8,10,13H,4-5,9H2,1H3
InChIKeyGZEJUIZXIYVPPY-UHFFFAOYSA-N
XLogP3.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenyl]ethanone (CID 66148431) is 1-[4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenyl]ethanone is CC(=O)c1ccc(SCc2cncn2C2CC2)cc1.
What is the InChIKey of 1-[4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenyl]ethanone?
The InChIKey is GZEJUIZXIYVPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-11(18)12-2-6-15(7-3-12)19-9-14-8-16-10-17(14)13-4-5-13/h2-3,6-8,10,13H,4-5,9H2,1H3.
What are the key properties of 1-[4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenyl]ethanone?
1-[4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenyl]ethanone has a molecular weight of 272.37 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenyl]ethanone is sourced from PubChem (CID 66148431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).