5-chloro-2-methylsulfanyl-1H-pyrimidin-6-one

C5H5ClN2OS — CID 5235666

IUPAC5-chloro-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1ncc(Cl)c(=O)[nH]1
InChIInChI=1S/C5H5ClN2OS/c1-10-5-7-2-3(6)4(9)8-5/h2H,1H3,(H,7,8,9)
InChIKeyUXTNYZWGVQQIEW-UHFFFAOYSA-N
MW176.63 g/mol
LogP1.15
Rot. Bonds1

About 5-chloro-2-methylsulfanyl-1H-pyrimidin-6-one

5-chloro-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 5235666) has the molecular formula C5H5ClN2OS and a molecular weight of 176.63 g/mol. Its IUPAC name is 5-chloro-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID5235666
Molecular FormulaC5H5ClN2OS
Molecular Weight176.63 g/mol
Exact Mass175.98
IUPAC Name5-chloro-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1ncc(Cl)c(=O)[nH]1
InChIInChI=1S/C5H5ClN2OS/c1-10-5-7-2-3(6)4(9)8-5/h2H,1H3,(H,7,8,9)
InChIKeyUXTNYZWGVQQIEW-UHFFFAOYSA-N
XLogP1.15
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.63
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-2-methylsulfanyl-1H-pyrimidin-6-one (CID 5235666) is 5-chloro-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1ncc(Cl)c(=O)[nH]1.
What is the InChIKey of 5-chloro-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is UXTNYZWGVQQIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2OS/c1-10-5-7-2-3(6)4(9)8-5/h2H,1H3,(H,7,8,9).
What are the key properties of 5-chloro-2-methylsulfanyl-1H-pyrimidin-6-one?
5-chloro-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 176.63 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 5235666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).