3-(3-ethylsulfanylpropyl)pyrimidin-4-one

C9H14N2OS — CID 115696908

IUPAC3-(3-ethylsulfanylpropyl)pyrimidin-4-one
SMILESCCSCCCn1cnccc1=O
InChIInChI=1S/C9H14N2OS/c1-2-13-7-3-6-11-8-10-5-4-9(11)12/h4-5,8H,2-3,6-7H2,1H3
InChIKeyRYGOZCVSPGZGQO-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.39
Rot. Bonds5

About 3-(3-ethylsulfanylpropyl)pyrimidin-4-one

3-(3-ethylsulfanylpropyl)pyrimidin-4-one (PubChem CID 115696908) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-(3-ethylsulfanylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-ethylsulfanylpropyl)pyrimidin-4-one
PubChem CID115696908
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name3-(3-ethylsulfanylpropyl)pyrimidin-4-one
SMILESCCSCCCn1cnccc1=O
InChIInChI=1S/C9H14N2OS/c1-2-13-7-3-6-11-8-10-5-4-9(11)12/h4-5,8H,2-3,6-7H2,1H3
InChIKeyRYGOZCVSPGZGQO-UHFFFAOYSA-N
XLogP1.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.39
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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Related Compounds

2-(Ethylthio)-3-methyl-4-pyrimidone
CID 129660839
3-(Thietan-3-yl)pyrimidin-4-one
CID 10419565
3-Ethyl-2-(ethylsulfanyl)pyrimidin-4(3H)-one
CID 12808415
6,7,8,9-Tetrahydropyrimido[2,1-b][1,3]thiazepin-4-one
CID 20768868
3-[(1R)-1-methylsulfanylethyl]pyrimidin-4-one
CID 134448162
3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one;ethane
CID 143162628
3-(5-Sulfanylpentyl)pyrimidin-4-one
CID 80030547
3-(2,2-Dimethyl-3-sulfanylpropyl)pyrimidin-4-one
CID 80030548
3-(4-Sulfanylbut-2-enyl)pyrimidin-4-one
CID 80030772
3-(3-Sulfanylpropyl)pyrimidin-4-one
CID 80030773
3-(4-Sulfanylbutyl)pyrimidin-4-one
CID 80030890
3-[2-(Sulfanylmethyl)butyl]pyrimidin-4-one
CID 80031221

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfanylpropyl)pyrimidin-4-one?
The IUPAC name of 3-(3-ethylsulfanylpropyl)pyrimidin-4-one (CID 115696908) is 3-(3-ethylsulfanylpropyl)pyrimidin-4-one.
What is the SMILES notation for 3-(3-ethylsulfanylpropyl)pyrimidin-4-one?
The canonical SMILES for 3-(3-ethylsulfanylpropyl)pyrimidin-4-one is CCSCCCn1cnccc1=O.
What is the InChIKey of 3-(3-ethylsulfanylpropyl)pyrimidin-4-one?
The InChIKey is RYGOZCVSPGZGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-2-13-7-3-6-11-8-10-5-4-9(11)12/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 3-(3-ethylsulfanylpropyl)pyrimidin-4-one?
3-(3-ethylsulfanylpropyl)pyrimidin-4-one has a molecular weight of 198.29 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanylpropyl)pyrimidin-4-one is sourced from PubChem (CID 115696908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).