3-(2-ethylsulfanylethyl)pyrimidin-4-one

C8H12N2OS — CID 115696864

IUPAC3-(2-ethylsulfanylethyl)pyrimidin-4-one
SMILESCCSCCn1cnccc1=O
InChIInChI=1S/C8H12N2OS/c1-2-12-6-5-10-7-9-4-3-8(10)11/h3-4,7H,2,5-6H2,1H3
InChIKeyCQXRJYQRVJQXAB-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.00
Rot. Bonds4

About 3-(2-ethylsulfanylethyl)pyrimidin-4-one

3-(2-ethylsulfanylethyl)pyrimidin-4-one (PubChem CID 115696864) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 3-(2-ethylsulfanylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-ethylsulfanylethyl)pyrimidin-4-one
PubChem CID115696864
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name3-(2-ethylsulfanylethyl)pyrimidin-4-one
SMILESCCSCCn1cnccc1=O
InChIInChI=1S/C8H12N2OS/c1-2-12-6-5-10-7-9-4-3-8(10)11/h3-4,7H,2,5-6H2,1H3
InChIKeyCQXRJYQRVJQXAB-UHFFFAOYSA-N
XLogP1.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.00
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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Related Compounds

2-Methylsulfanyl-3-prop-2-enylpyrimidin-4-one
CID 259152
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
1-Methyl-2-(ethylthio)-4-pyrimidone
CID 85930388
3-[2-(Trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 116622743
Bzdcwuysfgfzbo-uhfffaoysa-
CID 12335023
N-ethyl-N-(6-oxo-1,3-thiazin-2-yl)acetamide
CID 15468567
3-(Methylsulfanylmethyl)pyrimidin-4-one
CID 130978929
3-[(1R)-1-methylsulfanylethyl]pyrimidin-4-one
CID 134448162
Ethane;3-ethylpyrimidin-4-one
CID 144272357
N,N-diethyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 17634552

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfanylethyl)pyrimidin-4-one?
The IUPAC name of 3-(2-ethylsulfanylethyl)pyrimidin-4-one (CID 115696864) is 3-(2-ethylsulfanylethyl)pyrimidin-4-one.
What is the SMILES notation for 3-(2-ethylsulfanylethyl)pyrimidin-4-one?
The canonical SMILES for 3-(2-ethylsulfanylethyl)pyrimidin-4-one is CCSCCn1cnccc1=O.
What is the InChIKey of 3-(2-ethylsulfanylethyl)pyrimidin-4-one?
The InChIKey is CQXRJYQRVJQXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-2-12-6-5-10-7-9-4-3-8(10)11/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 3-(2-ethylsulfanylethyl)pyrimidin-4-one?
3-(2-ethylsulfanylethyl)pyrimidin-4-one has a molecular weight of 184.26 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfanylethyl)pyrimidin-4-one is sourced from PubChem (CID 115696864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).