5-tert-butyl-2-methylsulfanyl-1H-pyrimidin-6-one

C9H14N2OS — CID 126739525

IUPAC5-tert-butyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1ncc(C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C9H14N2OS/c1-9(2,3)6-5-10-8(13-4)11-7(6)12/h5H,1-4H3,(H,10,11,12)
InChIKeyIFJXIBDFOJYHHV-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.79
Rot. Bonds1

About 5-tert-butyl-2-methylsulfanyl-1H-pyrimidin-6-one

5-tert-butyl-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 126739525) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 5-tert-butyl-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-tert-butyl-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID126739525
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name5-tert-butyl-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1ncc(C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C9H14N2OS/c1-9(2,3)6-5-10-8(13-4)11-7(6)12/h5H,1-4H3,(H,10,11,12)
InChIKeyIFJXIBDFOJYHHV-UHFFFAOYSA-N
XLogP1.79
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-tert-butyl-2-methylsulfanyl-1H-pyrimidin-6-one (CID 126739525) is 5-tert-butyl-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-tert-butyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-tert-butyl-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1ncc(C(C)(C)C)c(=O)[nH]1.
What is the InChIKey of 5-tert-butyl-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is IFJXIBDFOJYHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-9(2,3)6-5-10-8(13-4)11-7(6)12/h5H,1-4H3,(H,10,11,12).
What are the key properties of 5-tert-butyl-2-methylsulfanyl-1H-pyrimidin-6-one?
5-tert-butyl-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 198.29 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 126739525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).