3-pyrimidin-4-ylsulfanylcyclopentan-1-one

C9H10N2OS — CID 64722227

IUPAC3-pyrimidin-4-ylsulfanylcyclopentan-1-one
SMILESO=C1CCC(Sc2ccncn2)C1
InChIInChI=1S/C9H10N2OS/c12-7-1-2-8(5-7)13-9-3-4-10-6-11-9/h3-4,6,8H,1-2,5H2
InChIKeyCLYVKUVPWNJZGN-UHFFFAOYSA-N
MW194.26 g/mol
LogP1.69
Rot. Bonds2

About 3-pyrimidin-4-ylsulfanylcyclopentan-1-one

3-pyrimidin-4-ylsulfanylcyclopentan-1-one (PubChem CID 64722227) has the molecular formula C9H10N2OS and a molecular weight of 194.26 g/mol. Its IUPAC name is 3-pyrimidin-4-ylsulfanylcyclopentan-1-one.

Molecular Properties

Compound Name3-pyrimidin-4-ylsulfanylcyclopentan-1-one
PubChem CID64722227
Molecular FormulaC9H10N2OS
Molecular Weight194.26 g/mol
Exact Mass194.05
IUPAC Name3-pyrimidin-4-ylsulfanylcyclopentan-1-one
SMILESO=C1CCC(Sc2ccncn2)C1
InChIInChI=1S/C9H10N2OS/c12-7-1-2-8(5-7)13-9-3-4-10-6-11-9/h3-4,6,8H,1-2,5H2
InChIKeyCLYVKUVPWNJZGN-UHFFFAOYSA-N
XLogP1.69
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-4-ylsulfanylcyclopentan-1-one?
The IUPAC name of 3-pyrimidin-4-ylsulfanylcyclopentan-1-one (CID 64722227) is 3-pyrimidin-4-ylsulfanylcyclopentan-1-one.
What is the SMILES notation for 3-pyrimidin-4-ylsulfanylcyclopentan-1-one?
The canonical SMILES for 3-pyrimidin-4-ylsulfanylcyclopentan-1-one is O=C1CCC(Sc2ccncn2)C1.
What is the InChIKey of 3-pyrimidin-4-ylsulfanylcyclopentan-1-one?
The InChIKey is CLYVKUVPWNJZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS/c12-7-1-2-8(5-7)13-9-3-4-10-6-11-9/h3-4,6,8H,1-2,5H2.
What are the key properties of 3-pyrimidin-4-ylsulfanylcyclopentan-1-one?
3-pyrimidin-4-ylsulfanylcyclopentan-1-one has a molecular weight of 194.26 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-4-ylsulfanylcyclopentan-1-one is sourced from PubChem (CID 64722227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).