1-pyrimidin-5-yl-2-sulfanylpropan-1-one

C7H8N2OS — CID 138607696

IUPAC1-pyrimidin-5-yl-2-sulfanylpropan-1-one
SMILESCC(S)C(=O)c1cncnc1
InChIInChI=1S/C7H8N2OS/c1-5(11)7(10)6-2-8-4-9-3-6/h2-5,11H,1H3
InChIKeyDOMNTDBBVVFPRF-UHFFFAOYSA-N
MW168.22 g/mol
LogP0.98
Rot. Bonds2

About 1-pyrimidin-5-yl-2-sulfanylpropan-1-one

1-pyrimidin-5-yl-2-sulfanylpropan-1-one (PubChem CID 138607696) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is 1-pyrimidin-5-yl-2-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-pyrimidin-5-yl-2-sulfanylpropan-1-one
PubChem CID138607696
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC Name1-pyrimidin-5-yl-2-sulfanylpropan-1-one
SMILESCC(S)C(=O)c1cncnc1
InChIInChI=1S/C7H8N2OS/c1-5(11)7(10)6-2-8-4-9-3-6/h2-5,11H,1H3
InChIKeyDOMNTDBBVVFPRF-UHFFFAOYSA-N
XLogP0.98
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-5-yl-2-sulfanylpropan-1-one?
The IUPAC name of 1-pyrimidin-5-yl-2-sulfanylpropan-1-one (CID 138607696) is 1-pyrimidin-5-yl-2-sulfanylpropan-1-one.
What is the SMILES notation for 1-pyrimidin-5-yl-2-sulfanylpropan-1-one?
The canonical SMILES for 1-pyrimidin-5-yl-2-sulfanylpropan-1-one is CC(S)C(=O)c1cncnc1.
What is the InChIKey of 1-pyrimidin-5-yl-2-sulfanylpropan-1-one?
The InChIKey is DOMNTDBBVVFPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS/c1-5(11)7(10)6-2-8-4-9-3-6/h2-5,11H,1H3.
What are the key properties of 1-pyrimidin-5-yl-2-sulfanylpropan-1-one?
1-pyrimidin-5-yl-2-sulfanylpropan-1-one has a molecular weight of 168.22 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-5-yl-2-sulfanylpropan-1-one is sourced from PubChem (CID 138607696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).