1-(1,4,5-trimethylimidazol-2-yl)sulfanylpropan-2-one

C9H14N2OS — CID 15718726

IUPAC1-(1,4,5-trimethylimidazol-2-yl)sulfanylpropan-2-one
SMILESCC(=O)CSc1nc(C)c(C)n1C
InChIInChI=1S/C9H14N2OS/c1-6(12)5-13-9-10-7(2)8(3)11(9)4/h5H2,1-4H3
InChIKeyYIWMRAXWQVABJW-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.72
Rot. Bonds3

About 1-(1,4,5-trimethylimidazol-2-yl)sulfanylpropan-2-one

1-(1,4,5-trimethylimidazol-2-yl)sulfanylpropan-2-one (PubChem CID 15718726) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 1-(1,4,5-trimethylimidazol-2-yl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(1,4,5-trimethylimidazol-2-yl)sulfanylpropan-2-one
PubChem CID15718726
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name1-(1,4,5-trimethylimidazol-2-yl)sulfanylpropan-2-one
SMILESCC(=O)CSc1nc(C)c(C)n1C
InChIInChI=1S/C9H14N2OS/c1-6(12)5-13-9-10-7(2)8(3)11(9)4/h5H2,1-4H3
InChIKeyYIWMRAXWQVABJW-UHFFFAOYSA-N
XLogP1.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4,5-trimethylimidazol-2-yl)sulfanylpropan-2-one?
The IUPAC name of 1-(1,4,5-trimethylimidazol-2-yl)sulfanylpropan-2-one (CID 15718726) is 1-(1,4,5-trimethylimidazol-2-yl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(1,4,5-trimethylimidazol-2-yl)sulfanylpropan-2-one?
The canonical SMILES for 1-(1,4,5-trimethylimidazol-2-yl)sulfanylpropan-2-one is CC(=O)CSc1nc(C)c(C)n1C.
What is the InChIKey of 1-(1,4,5-trimethylimidazol-2-yl)sulfanylpropan-2-one?
The InChIKey is YIWMRAXWQVABJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-6(12)5-13-9-10-7(2)8(3)11(9)4/h5H2,1-4H3.
What are the key properties of 1-(1,4,5-trimethylimidazol-2-yl)sulfanylpropan-2-one?
1-(1,4,5-trimethylimidazol-2-yl)sulfanylpropan-2-one has a molecular weight of 198.29 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4,5-trimethylimidazol-2-yl)sulfanylpropan-2-one is sourced from PubChem (CID 15718726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).