3-pyrimidin-2-ylsulfanylpentane-2,4-dione

C9H10N2O2S — CID 2745219

IUPAC3-pyrimidin-2-ylsulfanylpentane-2,4-dione
SMILESCC(=O)C(Sc1ncccn1)C(C)=O
InChIInChI=1S/C9H10N2O2S/c1-6(12)8(7(2)13)14-9-10-4-3-5-11-9/h3-5,8H,1-2H3
InChIKeyPFADKNBSIBFUDF-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.12
Rot. Bonds4

About 3-pyrimidin-2-ylsulfanylpentane-2,4-dione

3-pyrimidin-2-ylsulfanylpentane-2,4-dione (PubChem CID 2745219) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 3-pyrimidin-2-ylsulfanylpentane-2,4-dione.

Molecular Properties

Compound Name3-pyrimidin-2-ylsulfanylpentane-2,4-dione
PubChem CID2745219
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name3-pyrimidin-2-ylsulfanylpentane-2,4-dione
SMILESCC(=O)C(Sc1ncccn1)C(C)=O
InChIInChI=1S/C9H10N2O2S/c1-6(12)8(7(2)13)14-9-10-4-3-5-11-9/h3-5,8H,1-2H3
InChIKeyPFADKNBSIBFUDF-UHFFFAOYSA-N
XLogP1.12
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-2-ylsulfanylpentane-2,4-dione?
The IUPAC name of 3-pyrimidin-2-ylsulfanylpentane-2,4-dione (CID 2745219) is 3-pyrimidin-2-ylsulfanylpentane-2,4-dione.
What is the SMILES notation for 3-pyrimidin-2-ylsulfanylpentane-2,4-dione?
The canonical SMILES for 3-pyrimidin-2-ylsulfanylpentane-2,4-dione is CC(=O)C(Sc1ncccn1)C(C)=O.
What is the InChIKey of 3-pyrimidin-2-ylsulfanylpentane-2,4-dione?
The InChIKey is PFADKNBSIBFUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c1-6(12)8(7(2)13)14-9-10-4-3-5-11-9/h3-5,8H,1-2H3.
What are the key properties of 3-pyrimidin-2-ylsulfanylpentane-2,4-dione?
3-pyrimidin-2-ylsulfanylpentane-2,4-dione has a molecular weight of 210.26 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-2-ylsulfanylpentane-2,4-dione is sourced from PubChem (CID 2745219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).