3-methyl-2-prop-2-enylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one

C9H9F3N2OS — CID 3692241

IUPAC3-methyl-2-prop-2-enylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=CCSc1nc(C(F)(F)F)cc(=O)n1C
InChIInChI=1S/C9H9F3N2OS/c1-3-4-16-8-13-6(9(10,11)12)5-7(15)14(8)2/h3,5H,1,4H2,2H3
InChIKeyCOJBSZURKOQIOI-UHFFFAOYSA-N
MW250.24 g/mol
LogP2.08
Rot. Bonds3

About 3-methyl-2-prop-2-enylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one

3-methyl-2-prop-2-enylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 3692241) has the molecular formula C9H9F3N2OS and a molecular weight of 250.24 g/mol. Its IUPAC name is 3-methyl-2-prop-2-enylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-prop-2-enylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID3692241
Molecular FormulaC9H9F3N2OS
Molecular Weight250.24 g/mol
Exact Mass250.04
IUPAC Name3-methyl-2-prop-2-enylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=CCSc1nc(C(F)(F)F)cc(=O)n1C
InChIInChI=1S/C9H9F3N2OS/c1-3-4-16-8-13-6(9(10,11)12)5-7(15)14(8)2/h3,5H,1,4H2,2H3
InChIKeyCOJBSZURKOQIOI-UHFFFAOYSA-N
XLogP2.08
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-prop-2-enylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-methyl-2-prop-2-enylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one (CID 3692241) is 3-methyl-2-prop-2-enylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-prop-2-enylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-prop-2-enylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one is C=CCSc1nc(C(F)(F)F)cc(=O)n1C.
What is the InChIKey of 3-methyl-2-prop-2-enylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is COJBSZURKOQIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2OS/c1-3-4-16-8-13-6(9(10,11)12)5-7(15)14(8)2/h3,5H,1,4H2,2H3.
What are the key properties of 3-methyl-2-prop-2-enylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one?
3-methyl-2-prop-2-enylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 250.24 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-prop-2-enylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 3692241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).