5-acetyl-2-methylsulfanyl-1H-pyrimidin-6-one

C7H8N2O2S — CID 56698983

IUPAC5-acetyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1ncc(C(C)=O)c(=O)[nH]1
InChIInChI=1S/C7H8N2O2S/c1-4(10)5-3-8-7(12-2)9-6(5)11/h3H,1-2H3,(H,8,9,11)
InChIKeyOSHIUGGSPALBMW-UHFFFAOYSA-N
MW184.22 g/mol
LogP0.69
Rot. Bonds2

About 5-acetyl-2-methylsulfanyl-1H-pyrimidin-6-one

5-acetyl-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 56698983) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 5-acetyl-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-acetyl-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID56698983
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name5-acetyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1ncc(C(C)=O)c(=O)[nH]1
InChIInChI=1S/C7H8N2O2S/c1-4(10)5-3-8-7(12-2)9-6(5)11/h3H,1-2H3,(H,8,9,11)
InChIKeyOSHIUGGSPALBMW-UHFFFAOYSA-N
XLogP0.69
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-acetyl-2-methylsulfanyl-1H-pyrimidin-6-one (CID 56698983) is 5-acetyl-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-acetyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-acetyl-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1ncc(C(C)=O)c(=O)[nH]1.
What is the InChIKey of 5-acetyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is OSHIUGGSPALBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-4(10)5-3-8-7(12-2)9-6(5)11/h3H,1-2H3,(H,8,9,11).
What are the key properties of 5-acetyl-2-methylsulfanyl-1H-pyrimidin-6-one?
5-acetyl-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 184.22 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 56698983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).