2-(2-tert-butylsulfonylethylsulfanyl)-1-propan-2-ylpyrimidin-4-one

C13H22N2O3S2 — CID 96522466

IUPAC2-(2-tert-butylsulfonylethylsulfanyl)-1-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1ccc(=O)nc1SCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H22N2O3S2/c1-10(2)15-7-6-11(16)14-12(15)19-8-9-20(17,18)13(3,4)5/h6-7,10H,8-9H2,1-5H3
InChIKeyZXHZILXUYGKBEC-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.13
Rot. Bonds5

About 2-(2-tert-butylsulfonylethylsulfanyl)-1-propan-2-ylpyrimidin-4-one

2-(2-tert-butylsulfonylethylsulfanyl)-1-propan-2-ylpyrimidin-4-one (PubChem CID 96522466) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-(2-tert-butylsulfonylethylsulfanyl)-1-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-(2-tert-butylsulfonylethylsulfanyl)-1-propan-2-ylpyrimidin-4-one
PubChem CID96522466
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC Name2-(2-tert-butylsulfonylethylsulfanyl)-1-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1ccc(=O)nc1SCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H22N2O3S2/c1-10(2)15-7-6-11(16)14-12(15)19-8-9-20(17,18)13(3,4)5/h6-7,10H,8-9H2,1-5H3
InChIKeyZXHZILXUYGKBEC-UHFFFAOYSA-N
XLogP2.13
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfonylethylsulfanyl)-1-propan-2-ylpyrimidin-4-one?
The IUPAC name of 2-(2-tert-butylsulfonylethylsulfanyl)-1-propan-2-ylpyrimidin-4-one (CID 96522466) is 2-(2-tert-butylsulfonylethylsulfanyl)-1-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 2-(2-tert-butylsulfonylethylsulfanyl)-1-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 2-(2-tert-butylsulfonylethylsulfanyl)-1-propan-2-ylpyrimidin-4-one is CC(C)n1ccc(=O)nc1SCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 2-(2-tert-butylsulfonylethylsulfanyl)-1-propan-2-ylpyrimidin-4-one?
The InChIKey is ZXHZILXUYGKBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-10(2)15-7-6-11(16)14-12(15)19-8-9-20(17,18)13(3,4)5/h6-7,10H,8-9H2,1-5H3.
What are the key properties of 2-(2-tert-butylsulfonylethylsulfanyl)-1-propan-2-ylpyrimidin-4-one?
2-(2-tert-butylsulfonylethylsulfanyl)-1-propan-2-ylpyrimidin-4-one has a molecular weight of 318.46 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfonylethylsulfanyl)-1-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 96522466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).