2-sulfanylidene-1-(3,3,3-trifluoropropyl)pyrimidin-4-one

C7H7F3N2OS — CID 63227934

IUPAC2-sulfanylidene-1-(3,3,3-trifluoropropyl)pyrimidin-4-one
SMILESO=c1ccn(CCC(F)(F)F)c(=S)[nH]1
InChIInChI=1S/C7H7F3N2OS/c8-7(9,10)2-4-12-3-1-5(13)11-6(12)14/h1,3H,2,4H2,(H,11,13,14)
InChIKeyBNYBPKDXCOYION-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.86
Rot. Bonds2

About 2-sulfanylidene-1-(3,3,3-trifluoropropyl)pyrimidin-4-one

2-sulfanylidene-1-(3,3,3-trifluoropropyl)pyrimidin-4-one (PubChem CID 63227934) has the molecular formula C7H7F3N2OS and a molecular weight of 224.21 g/mol. Its IUPAC name is 2-sulfanylidene-1-(3,3,3-trifluoropropyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-1-(3,3,3-trifluoropropyl)pyrimidin-4-one
PubChem CID63227934
Molecular FormulaC7H7F3N2OS
Molecular Weight224.21 g/mol
Exact Mass224.02
IUPAC Name2-sulfanylidene-1-(3,3,3-trifluoropropyl)pyrimidin-4-one
SMILESO=c1ccn(CCC(F)(F)F)c(=S)[nH]1
InChIInChI=1S/C7H7F3N2OS/c8-7(9,10)2-4-12-3-1-5(13)11-6(12)14/h1,3H,2,4H2,(H,11,13,14)
InChIKeyBNYBPKDXCOYION-UHFFFAOYSA-N
XLogP1.86
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-1-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-1-(3,3,3-trifluoropropyl)pyrimidin-4-one (CID 63227934) is 2-sulfanylidene-1-(3,3,3-trifluoropropyl)pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-1-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-1-(3,3,3-trifluoropropyl)pyrimidin-4-one is O=c1ccn(CCC(F)(F)F)c(=S)[nH]1.
What is the InChIKey of 2-sulfanylidene-1-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The InChIKey is BNYBPKDXCOYION-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2OS/c8-7(9,10)2-4-12-3-1-5(13)11-6(12)14/h1,3H,2,4H2,(H,11,13,14).
What are the key properties of 2-sulfanylidene-1-(3,3,3-trifluoropropyl)pyrimidin-4-one?
2-sulfanylidene-1-(3,3,3-trifluoropropyl)pyrimidin-4-one has a molecular weight of 224.21 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1-(3,3,3-trifluoropropyl)pyrimidin-4-one is sourced from PubChem (CID 63227934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).