1-(1,5-dimethylimidazol-2-yl)sulfanylpropan-2-one

C8H12N2OS — CID 15718727

IUPAC1-(1,5-dimethylimidazol-2-yl)sulfanylpropan-2-one
SMILESCC(=O)CSc1ncc(C)n1C
InChIInChI=1S/C8H12N2OS/c1-6-4-9-8(10(6)3)12-5-7(2)11/h4H,5H2,1-3H3
InChIKeyZVSHTNWZFMWBQH-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.41
Rot. Bonds3

About 1-(1,5-dimethylimidazol-2-yl)sulfanylpropan-2-one

1-(1,5-dimethylimidazol-2-yl)sulfanylpropan-2-one (PubChem CID 15718727) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 1-(1,5-dimethylimidazol-2-yl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(1,5-dimethylimidazol-2-yl)sulfanylpropan-2-one
PubChem CID15718727
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name1-(1,5-dimethylimidazol-2-yl)sulfanylpropan-2-one
SMILESCC(=O)CSc1ncc(C)n1C
InChIInChI=1S/C8H12N2OS/c1-6-4-9-8(10(6)3)12-5-7(2)11/h4H,5H2,1-3H3
InChIKeyZVSHTNWZFMWBQH-UHFFFAOYSA-N
XLogP1.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethylimidazol-2-yl)sulfanylpropan-2-one?
The IUPAC name of 1-(1,5-dimethylimidazol-2-yl)sulfanylpropan-2-one (CID 15718727) is 1-(1,5-dimethylimidazol-2-yl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(1,5-dimethylimidazol-2-yl)sulfanylpropan-2-one?
The canonical SMILES for 1-(1,5-dimethylimidazol-2-yl)sulfanylpropan-2-one is CC(=O)CSc1ncc(C)n1C.
What is the InChIKey of 1-(1,5-dimethylimidazol-2-yl)sulfanylpropan-2-one?
The InChIKey is ZVSHTNWZFMWBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-6-4-9-8(10(6)3)12-5-7(2)11/h4H,5H2,1-3H3.
What are the key properties of 1-(1,5-dimethylimidazol-2-yl)sulfanylpropan-2-one?
1-(1,5-dimethylimidazol-2-yl)sulfanylpropan-2-one has a molecular weight of 184.26 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethylimidazol-2-yl)sulfanylpropan-2-one is sourced from PubChem (CID 15718727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).