2-methyl-1-sulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one

C8H10N2O2S — CID 114986794

IUPAC2-methyl-1-sulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one
SMILESCc1nc(=O)c2c(n1S)CCOC2
InChIInChI=1S/C8H10N2O2S/c1-5-9-8(11)6-4-12-3-2-7(6)10(5)13/h13H,2-4H2,1H3
InChIKeyBFMYXGKYWYFLGE-UHFFFAOYSA-N
MW198.25 g/mol
LogP0.32
Rot. Bonds

About 2-methyl-1-sulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one

2-methyl-1-sulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one (PubChem CID 114986794) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 2-methyl-1-sulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methyl-1-sulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one
PubChem CID114986794
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name2-methyl-1-sulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one
SMILESCc1nc(=O)c2c(n1S)CCOC2
InChIInChI=1S/C8H10N2O2S/c1-5-9-8(11)6-4-12-3-2-7(6)10(5)13/h13H,2-4H2,1H3
InChIKeyBFMYXGKYWYFLGE-UHFFFAOYSA-N
XLogP0.32
TPSA44.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2,4,5,7-tetrahydropyrano[3,4-c]pyrazol-3-one
CID 105430049
4-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-one
CID 105432959
4-amino-11-oxa-2,3,5,7-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 136696511
1-propan-2-yl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carbaldehyde
CID 112711170
1-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-amine
CID 105439556
4-methyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2-carbaldehyde
CID 105437409
1-(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)piperidine-2,4-dione
CID 167682439
4-cyclopropyl-11-oxa-2,3,5,7-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 136696529
4-propan-2-yl-2,5,7,8-tetrahydropyrano[3,4-d]pyridazin-1-one
CID 130232048
1-(2-methylpropyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carbaldehyde
CID 105461799
2-(2,4,6-trimethylphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696454
1-(oxan-4-yl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-amine
CID 105480660

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-sulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-methyl-1-sulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one (CID 114986794) is 2-methyl-1-sulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-methyl-1-sulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-methyl-1-sulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one is Cc1nc(=O)c2c(n1S)CCOC2.
What is the InChIKey of 2-methyl-1-sulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one?
The InChIKey is BFMYXGKYWYFLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-5-9-8(11)6-4-12-3-2-7(6)10(5)13/h13H,2-4H2,1H3.
What are the key properties of 2-methyl-1-sulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one?
2-methyl-1-sulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one has a molecular weight of 198.25 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-sulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 114986794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).