3-(1-methylsulfanylpropan-2-yl)-1H-imidazol-2-one

C7H12N2OS — CID 103125989

IUPAC3-(1-methylsulfanylpropan-2-yl)-1H-imidazol-2-one
SMILESCSCC(C)n1cc[nH]c1=O
InChIInChI=1S/C7H12N2OS/c1-6(5-11-2)9-4-3-8-7(9)10/h3-4,6H,5H2,1-2H3,(H,8,10)
InChIKeySSFJDMHMLBIXEH-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.10
Rot. Bonds3

About 3-(1-methylsulfanylpropan-2-yl)-1H-imidazol-2-one

3-(1-methylsulfanylpropan-2-yl)-1H-imidazol-2-one (PubChem CID 103125989) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 3-(1-methylsulfanylpropan-2-yl)-1H-imidazol-2-one.

Molecular Properties

Compound Name3-(1-methylsulfanylpropan-2-yl)-1H-imidazol-2-one
PubChem CID103125989
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name3-(1-methylsulfanylpropan-2-yl)-1H-imidazol-2-one
SMILESCSCC(C)n1cc[nH]c1=O
InChIInChI=1S/C7H12N2OS/c1-6(5-11-2)9-4-3-8-7(9)10/h3-4,6H,5H2,1-2H3,(H,8,10)
InChIKeySSFJDMHMLBIXEH-UHFFFAOYSA-N
XLogP1.10
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylsulfanylpropan-2-yl)-1H-imidazol-2-one?
The IUPAC name of 3-(1-methylsulfanylpropan-2-yl)-1H-imidazol-2-one (CID 103125989) is 3-(1-methylsulfanylpropan-2-yl)-1H-imidazol-2-one.
What is the SMILES notation for 3-(1-methylsulfanylpropan-2-yl)-1H-imidazol-2-one?
The canonical SMILES for 3-(1-methylsulfanylpropan-2-yl)-1H-imidazol-2-one is CSCC(C)n1cc[nH]c1=O.
What is the InChIKey of 3-(1-methylsulfanylpropan-2-yl)-1H-imidazol-2-one?
The InChIKey is SSFJDMHMLBIXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-6(5-11-2)9-4-3-8-7(9)10/h3-4,6H,5H2,1-2H3,(H,8,10).
What are the key properties of 3-(1-methylsulfanylpropan-2-yl)-1H-imidazol-2-one?
3-(1-methylsulfanylpropan-2-yl)-1H-imidazol-2-one has a molecular weight of 172.25 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylsulfanylpropan-2-yl)-1H-imidazol-2-one is sourced from PubChem (CID 103125989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).