2-(2-methylsulfanylethylsulfanyl)-4-propyl-1H-pyrimidin-6-one

C10H16N2OS2 — CID 135600162

IUPAC2-(2-methylsulfanylethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCCSC)n1
InChIInChI=1S/C10H16N2OS2/c1-3-4-8-7-9(13)12-10(11-8)15-6-5-14-2/h7H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyOELMLGDOIXBJNB-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.18
Rot. Bonds6

About 2-(2-methylsulfanylethylsulfanyl)-4-propyl-1H-pyrimidin-6-one

2-(2-methylsulfanylethylsulfanyl)-4-propyl-1H-pyrimidin-6-one (PubChem CID 135600162) has the molecular formula C10H16N2OS2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 2-(2-methylsulfanylethylsulfanyl)-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-methylsulfanylethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
PubChem CID135600162
Molecular FormulaC10H16N2OS2
Molecular Weight244.38 g/mol
Exact Mass244.07
IUPAC Name2-(2-methylsulfanylethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCCSC)n1
InChIInChI=1S/C10H16N2OS2/c1-3-4-8-7-9(13)12-10(11-8)15-6-5-14-2/h7H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyOELMLGDOIXBJNB-UHFFFAOYSA-N
XLogP2.18
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylethylsulfanyl)-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-methylsulfanylethylsulfanyl)-4-propyl-1H-pyrimidin-6-one (CID 135600162) is 2-(2-methylsulfanylethylsulfanyl)-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-methylsulfanylethylsulfanyl)-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-methylsulfanylethylsulfanyl)-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCCSC)n1.
What is the InChIKey of 2-(2-methylsulfanylethylsulfanyl)-4-propyl-1H-pyrimidin-6-one?
The InChIKey is OELMLGDOIXBJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS2/c1-3-4-8-7-9(13)12-10(11-8)15-6-5-14-2/h7H,3-6H2,1-2H3,(H,11,12,13).
What are the key properties of 2-(2-methylsulfanylethylsulfanyl)-4-propyl-1H-pyrimidin-6-one?
2-(2-methylsulfanylethylsulfanyl)-4-propyl-1H-pyrimidin-6-one has a molecular weight of 244.38 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethylsulfanyl)-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135600162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).