3-(3-ethylsulfanylpropyl)-2,6-dimethylpyrimidin-4-one

C11H18N2OS — CID 104863729

IUPAC3-(3-ethylsulfanylpropyl)-2,6-dimethylpyrimidin-4-one
SMILESCCSCCCn1c(C)nc(C)cc1=O
InChIInChI=1S/C11H18N2OS/c1-4-15-7-5-6-13-10(3)12-9(2)8-11(13)14/h8H,4-7H2,1-3H3
InChIKeyAEQRPAOHUPGRCT-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.00
Rot. Bonds5

About 3-(3-ethylsulfanylpropyl)-2,6-dimethylpyrimidin-4-one

3-(3-ethylsulfanylpropyl)-2,6-dimethylpyrimidin-4-one (PubChem CID 104863729) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-(3-ethylsulfanylpropyl)-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-(3-ethylsulfanylpropyl)-2,6-dimethylpyrimidin-4-one
PubChem CID104863729
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name3-(3-ethylsulfanylpropyl)-2,6-dimethylpyrimidin-4-one
SMILESCCSCCCn1c(C)nc(C)cc1=O
InChIInChI=1S/C11H18N2OS/c1-4-15-7-5-6-13-10(3)12-9(2)8-11(13)14/h8H,4-7H2,1-3H3
InChIKeyAEQRPAOHUPGRCT-UHFFFAOYSA-N
XLogP2.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.00
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)-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-(3-ethylsulfanylpropyl)-2,6-dimethylpyrimidin-4-one (CID 104863729) is 3-(3-ethylsulfanylpropyl)-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-(3-ethylsulfanylpropyl)-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-(3-ethylsulfanylpropyl)-2,6-dimethylpyrimidin-4-one is CCSCCCn1c(C)nc(C)cc1=O.
What is the InChIKey of 3-(3-ethylsulfanylpropyl)-2,6-dimethylpyrimidin-4-one?
The InChIKey is AEQRPAOHUPGRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-4-15-7-5-6-13-10(3)12-9(2)8-11(13)14/h8H,4-7H2,1-3H3.
What are the key properties of 3-(3-ethylsulfanylpropyl)-2,6-dimethylpyrimidin-4-one?
3-(3-ethylsulfanylpropyl)-2,6-dimethylpyrimidin-4-one has a molecular weight of 226.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanylpropyl)-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 104863729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).