1-imidazol-1-yl-3-methylsulfanylpropan-1-one

C7H10N2OS — CID 22096765

IUPAC1-imidazol-1-yl-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)n1ccnc1
InChIInChI=1S/C7H10N2OS/c1-11-5-2-7(10)9-4-3-8-6-9/h3-4,6H,2,5H2,1H3
InChIKeyMFHCVMXMVNUOJS-UHFFFAOYSA-N
MW170.24 g/mol
LogP1.28
Rot. Bonds3

About 1-imidazol-1-yl-3-methylsulfanylpropan-1-one

1-imidazol-1-yl-3-methylsulfanylpropan-1-one (PubChem CID 22096765) has the molecular formula C7H10N2OS and a molecular weight of 170.24 g/mol. Its IUPAC name is 1-imidazol-1-yl-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-imidazol-1-yl-3-methylsulfanylpropan-1-one
PubChem CID22096765
Molecular FormulaC7H10N2OS
Molecular Weight170.24 g/mol
Exact Mass170.05
IUPAC Name1-imidazol-1-yl-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)n1ccnc1
InChIInChI=1S/C7H10N2OS/c1-11-5-2-7(10)9-4-3-8-6-9/h3-4,6H,2,5H2,1H3
InChIKeyMFHCVMXMVNUOJS-UHFFFAOYSA-N
XLogP1.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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4-bromo-1-imidazol-1-ylbutan-1-one
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S-methyl imidazole-1-carbothioate
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1-imidazol-1-yl-6-methoxyhexan-1-one
CID 58939130
1-imidazol-1-yl-2-tetradecylsulfanylethanone
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1-imidazol-1-ylicosane-1,4-dione
CID 59547612
3-(1,3-dioxolan-2-yl)-1-imidazol-1-ylpropan-1-one
CID 24975542
1-butan-2-ylimidazole;3-methylsulfanylpropanoic acid
CID 174844768
1-imidazol-1-ylbut-3-en-1-one
CID 67206751
3-(4-ethoxyphenoxy)-1-imidazol-1-ylpropan-1-one
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CID 58661279

Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yl-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-imidazol-1-yl-3-methylsulfanylpropan-1-one (CID 22096765) is 1-imidazol-1-yl-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-imidazol-1-yl-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-imidazol-1-yl-3-methylsulfanylpropan-1-one is CSCCC(=O)n1ccnc1.
What is the InChIKey of 1-imidazol-1-yl-3-methylsulfanylpropan-1-one?
The InChIKey is MFHCVMXMVNUOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS/c1-11-5-2-7(10)9-4-3-8-6-9/h3-4,6H,2,5H2,1H3.
What are the key properties of 1-imidazol-1-yl-3-methylsulfanylpropan-1-one?
1-imidazol-1-yl-3-methylsulfanylpropan-1-one has a molecular weight of 170.24 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yl-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 22096765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).