4-pyrimidin-2-ylsulfanylcyclohexan-1-one

C10H12N2OS — CID 138676584

IUPAC4-pyrimidin-2-ylsulfanylcyclohexan-1-one
SMILESO=C1CCC(Sc2ncccn2)CC1
InChIInChI=1S/C10H12N2OS/c13-8-2-4-9(5-3-8)14-10-11-6-1-7-12-10/h1,6-7,9H,2-5H2
InChIKeyJOZXWRAHSVSBAA-UHFFFAOYSA-N
MW208.29 g/mol
LogP2.08
Rot. Bonds2

About 4-pyrimidin-2-ylsulfanylcyclohexan-1-one

4-pyrimidin-2-ylsulfanylcyclohexan-1-one (PubChem CID 138676584) has the molecular formula C10H12N2OS and a molecular weight of 208.29 g/mol. Its IUPAC name is 4-pyrimidin-2-ylsulfanylcyclohexan-1-one.

Molecular Properties

Compound Name4-pyrimidin-2-ylsulfanylcyclohexan-1-one
PubChem CID138676584
Molecular FormulaC10H12N2OS
Molecular Weight208.29 g/mol
Exact Mass208.07
IUPAC Name4-pyrimidin-2-ylsulfanylcyclohexan-1-one
SMILESO=C1CCC(Sc2ncccn2)CC1
InChIInChI=1S/C10H12N2OS/c13-8-2-4-9(5-3-8)14-10-11-6-1-7-12-10/h1,6-7,9H,2-5H2
InChIKeyJOZXWRAHSVSBAA-UHFFFAOYSA-N
XLogP2.08
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-2-ylsulfanylcyclohexan-1-one?
The IUPAC name of 4-pyrimidin-2-ylsulfanylcyclohexan-1-one (CID 138676584) is 4-pyrimidin-2-ylsulfanylcyclohexan-1-one.
What is the SMILES notation for 4-pyrimidin-2-ylsulfanylcyclohexan-1-one?
The canonical SMILES for 4-pyrimidin-2-ylsulfanylcyclohexan-1-one is O=C1CCC(Sc2ncccn2)CC1.
What is the InChIKey of 4-pyrimidin-2-ylsulfanylcyclohexan-1-one?
The InChIKey is JOZXWRAHSVSBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS/c13-8-2-4-9(5-3-8)14-10-11-6-1-7-12-10/h1,6-7,9H,2-5H2.
What are the key properties of 4-pyrimidin-2-ylsulfanylcyclohexan-1-one?
4-pyrimidin-2-ylsulfanylcyclohexan-1-one has a molecular weight of 208.29 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-2-ylsulfanylcyclohexan-1-one is sourced from PubChem (CID 138676584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).