3-acetyl-2-methylsulfanyl-4H-imidazol-5-one

C6H8N2O2S — CID 102395557

IUPAC3-acetyl-2-methylsulfanyl-4H-imidazol-5-one
SMILESCSC1=NC(=O)CN1C(C)=O
InChIInChI=1S/C6H8N2O2S/c1-4(9)8-3-5(10)7-6(8)11-2/h3H2,1-2H3
InChIKeyAXHNTUKTRBRYGB-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.09
Rot. Bonds

About 3-acetyl-2-methylsulfanyl-4H-imidazol-5-one

3-acetyl-2-methylsulfanyl-4H-imidazol-5-one (PubChem CID 102395557) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 3-acetyl-2-methylsulfanyl-4H-imidazol-5-one.

Molecular Properties

Compound Name3-acetyl-2-methylsulfanyl-4H-imidazol-5-one
PubChem CID102395557
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name3-acetyl-2-methylsulfanyl-4H-imidazol-5-one
SMILESCSC1=NC(=O)CN1C(C)=O
InChIInChI=1S/C6H8N2O2S/c1-4(9)8-3-5(10)7-6(8)11-2/h3H2,1-2H3
InChIKeyAXHNTUKTRBRYGB-UHFFFAOYSA-N
XLogP0.09
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-methylsulfanyl-4H-imidazol-5-one?
The IUPAC name of 3-acetyl-2-methylsulfanyl-4H-imidazol-5-one (CID 102395557) is 3-acetyl-2-methylsulfanyl-4H-imidazol-5-one.
What is the SMILES notation for 3-acetyl-2-methylsulfanyl-4H-imidazol-5-one?
The canonical SMILES for 3-acetyl-2-methylsulfanyl-4H-imidazol-5-one is CSC1=NC(=O)CN1C(C)=O.
What is the InChIKey of 3-acetyl-2-methylsulfanyl-4H-imidazol-5-one?
The InChIKey is AXHNTUKTRBRYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-4(9)8-3-5(10)7-6(8)11-2/h3H2,1-2H3.
What are the key properties of 3-acetyl-2-methylsulfanyl-4H-imidazol-5-one?
3-acetyl-2-methylsulfanyl-4H-imidazol-5-one has a molecular weight of 172.21 g/mol, XLogP of 0.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-methylsulfanyl-4H-imidazol-5-one is sourced from PubChem (CID 102395557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).