2-(2-methyl-3-oxocyclopentyl)sulfanyl-1H-pyrimidin-6-one

C10H12N2O2S — CID 64905285

IUPAC2-(2-methyl-3-oxocyclopentyl)sulfanyl-1H-pyrimidin-6-one
SMILESCC1C(=O)CCC1Sc1nccc(=O)[nH]1
InChIInChI=1S/C10H12N2O2S/c1-6-7(13)2-3-8(6)15-10-11-5-4-9(14)12-10/h4-6,8H,2-3H2,1H3,(H,11,12,14)
InChIKeySQMFDCUCRMXGJC-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.23
Rot. Bonds2

About 2-(2-methyl-3-oxocyclopentyl)sulfanyl-1H-pyrimidin-6-one

2-(2-methyl-3-oxocyclopentyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 64905285) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-(2-methyl-3-oxocyclopentyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-methyl-3-oxocyclopentyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID64905285
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name2-(2-methyl-3-oxocyclopentyl)sulfanyl-1H-pyrimidin-6-one
SMILESCC1C(=O)CCC1Sc1nccc(=O)[nH]1
InChIInChI=1S/C10H12N2O2S/c1-6-7(13)2-3-8(6)15-10-11-5-4-9(14)12-10/h4-6,8H,2-3H2,1H3,(H,11,12,14)
InChIKeySQMFDCUCRMXGJC-UHFFFAOYSA-N
XLogP1.23
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-oxocyclopentyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-methyl-3-oxocyclopentyl)sulfanyl-1H-pyrimidin-6-one (CID 64905285) is 2-(2-methyl-3-oxocyclopentyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-methyl-3-oxocyclopentyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-methyl-3-oxocyclopentyl)sulfanyl-1H-pyrimidin-6-one is CC1C(=O)CCC1Sc1nccc(=O)[nH]1.
What is the InChIKey of 2-(2-methyl-3-oxocyclopentyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is SQMFDCUCRMXGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-6-7(13)2-3-8(6)15-10-11-5-4-9(14)12-10/h4-6,8H,2-3H2,1H3,(H,11,12,14).
What are the key properties of 2-(2-methyl-3-oxocyclopentyl)sulfanyl-1H-pyrimidin-6-one?
2-(2-methyl-3-oxocyclopentyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 224.28 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-oxocyclopentyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 64905285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).