2-(methylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C9H12N2O2S — CID 136696358

IUPAC2-(methylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCSCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C9H12N2O2S/c1-14-5-8-10-7-2-3-13-4-6(7)9(12)11-8/h2-5H2,1H3,(H,10,11,12)
InChIKeyRLJODYLKXXQQIO-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.71
Rot. Bonds2

About 2-(methylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-(methylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136696358) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136696358
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name2-(methylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCSCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C9H12N2O2S/c1-14-5-8-10-7-2-3-13-4-6(7)9(12)11-8/h2-5H2,1H3,(H,10,11,12)
InChIKeyRLJODYLKXXQQIO-UHFFFAOYSA-N
XLogP0.71
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(methylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136696358) is 2-(methylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(methylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(methylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is CSCc1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of 2-(methylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is RLJODYLKXXQQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-14-5-8-10-7-2-3-13-4-6(7)9(12)11-8/h2-5H2,1H3,(H,10,11,12).
What are the key properties of 2-(methylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(methylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 212.27 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136696358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).