3-(3-ethylsulfanylpropyl)-6-methylpyrimidin-4-one

C10H16N2OS — CID 103867560

IUPAC3-(3-ethylsulfanylpropyl)-6-methylpyrimidin-4-one
SMILESCCSCCCn1cnc(C)cc1=O
InChIInChI=1S/C10H16N2OS/c1-3-14-6-4-5-12-8-11-9(2)7-10(12)13/h7-8H,3-6H2,1-2H3
InChIKeyWDSDXHASWBGGJL-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.69
Rot. Bonds5

About 3-(3-ethylsulfanylpropyl)-6-methylpyrimidin-4-one

3-(3-ethylsulfanylpropyl)-6-methylpyrimidin-4-one (PubChem CID 103867560) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 3-(3-ethylsulfanylpropyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(3-ethylsulfanylpropyl)-6-methylpyrimidin-4-one
PubChem CID103867560
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name3-(3-ethylsulfanylpropyl)-6-methylpyrimidin-4-one
SMILESCCSCCCn1cnc(C)cc1=O
InChIInChI=1S/C10H16N2OS/c1-3-14-6-4-5-12-8-11-9(2)7-10(12)13/h7-8H,3-6H2,1-2H3
InChIKeyWDSDXHASWBGGJL-UHFFFAOYSA-N
XLogP1.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.69
H-Bond Donors ≤ 50
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 3-(3-ethylsulfanylpropyl)-6-methylpyrimidin-4-one?
The IUPAC name of 3-(3-ethylsulfanylpropyl)-6-methylpyrimidin-4-one (CID 103867560) is 3-(3-ethylsulfanylpropyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(3-ethylsulfanylpropyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(3-ethylsulfanylpropyl)-6-methylpyrimidin-4-one is CCSCCCn1cnc(C)cc1=O.
What is the InChIKey of 3-(3-ethylsulfanylpropyl)-6-methylpyrimidin-4-one?
The InChIKey is WDSDXHASWBGGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-3-14-6-4-5-12-8-11-9(2)7-10(12)13/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-(3-ethylsulfanylpropyl)-6-methylpyrimidin-4-one?
3-(3-ethylsulfanylpropyl)-6-methylpyrimidin-4-one has a molecular weight of 212.32 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanylpropyl)-6-methylpyrimidin-4-one is sourced from PubChem (CID 103867560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).