2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C8H10N2O2S — CID 137046960

IUPAC2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C8H10N2O2S/c1-13-8-9-6-2-3-12-4-5(6)7(11)10-8/h2-4H2,1H3,(H,9,10,11)
InChIKeyPJTWEMYRYZMRSJ-UHFFFAOYSA-N
MW198.25 g/mol
LogP0.56
Rot. Bonds1

About 2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 137046960) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID137046960
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C8H10N2O2S/c1-13-8-9-6-2-3-12-4-5(6)7(11)10-8/h2-4H2,1H3,(H,9,10,11)
InChIKeyPJTWEMYRYZMRSJ-UHFFFAOYSA-N
XLogP0.56
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 137046960) is 2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is CSc1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of 2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is PJTWEMYRYZMRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-13-8-9-6-2-3-12-4-5(6)7(11)10-8/h2-4H2,1H3,(H,9,10,11).
What are the key properties of 2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 198.25 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 137046960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).