4-methyl-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one

C8H10N2O2S — CID 135462117

IUPAC4-methyl-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(=O)CSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C8H10N2O2S/c1-5-3-7(12)10-8(9-5)13-4-6(2)11/h3H,4H2,1-2H3,(H,9,10,12)
InChIKeySVUUYQJCKFMOIW-UHFFFAOYSA-N
MW198.25 g/mol
LogP0.76
Rot. Bonds3

About 4-methyl-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one

4-methyl-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135462117) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 4-methyl-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135462117
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name4-methyl-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(=O)CSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C8H10N2O2S/c1-5-3-7(12)10-8(9-5)13-4-6(2)11/h3H,4H2,1-2H3,(H,9,10,12)
InChIKeySVUUYQJCKFMOIW-UHFFFAOYSA-N
XLogP0.76
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one (CID 135462117) is 4-methyl-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one is CC(=O)CSc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 4-methyl-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is SVUUYQJCKFMOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-5-3-7(12)10-8(9-5)13-4-6(2)11/h3H,4H2,1-2H3,(H,9,10,12).
What are the key properties of 4-methyl-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one?
4-methyl-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 198.25 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135462117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).