4-methyl-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one

C8H8N2OS — CID 135422771

IUPAC4-methyl-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one
SMILESC#CCSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C8H8N2OS/c1-3-4-12-8-9-6(2)5-7(11)10-8/h1,5H,4H2,2H3,(H,9,10,11)
InChIKeyUERWZDHZLXJZAT-UHFFFAOYSA-N
MW180.23 g/mol
LogP0.80
Rot. Bonds2

About 4-methyl-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one

4-methyl-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135422771) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 4-methyl-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one
PubChem CID135422771
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name4-methyl-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one
SMILESC#CCSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C8H8N2OS/c1-3-4-12-8-9-6(2)5-7(11)10-8/h1,5H,4H2,2H3,(H,9,10,11)
InChIKeyUERWZDHZLXJZAT-UHFFFAOYSA-N
XLogP0.80
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one (CID 135422771) is 4-methyl-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one is C#CCSc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 4-methyl-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is UERWZDHZLXJZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c1-3-4-12-8-9-6(2)5-7(11)10-8/h1,5H,4H2,2H3,(H,9,10,11).
What are the key properties of 4-methyl-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one?
4-methyl-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 180.23 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-prop-2-ynylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135422771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).