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

C7H10N2OS — CID 115897557

IUPAC3-(2-methylsulfanylethyl)pyrimidin-4-one
SMILESCSCCn1cnccc1=O
InChIInChI=1S/C7H10N2OS/c1-11-5-4-9-6-8-3-2-7(9)10/h2-3,6H,4-5H2,1H3
InChIKeyYHDDPNFDEQPOAQ-UHFFFAOYSA-N
MW170.24 g/mol
LogP0.61
Rot. Bonds3

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

3-(2-methylsulfanylethyl)pyrimidin-4-one (PubChem CID 115897557) has the molecular formula C7H10N2OS and a molecular weight of 170.24 g/mol. Its IUPAC name is 3-(2-methylsulfanylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-methylsulfanylethyl)pyrimidin-4-one
PubChem CID115897557
Molecular FormulaC7H10N2OS
Molecular Weight170.24 g/mol
Exact Mass170.05
IUPAC Name3-(2-methylsulfanylethyl)pyrimidin-4-one
SMILESCSCCn1cnccc1=O
InChIInChI=1S/C7H10N2OS/c1-11-5-4-9-6-8-3-2-7(9)10/h2-3,6H,4-5H2,1H3
InChIKeyYHDDPNFDEQPOAQ-UHFFFAOYSA-N
XLogP0.61
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-2-(methylthio)-4(3H)-pyrimidinone
CID 138727
2-Methylsulfanyl-3-prop-2-enylpyrimidin-4-one
CID 259152
2,3-Dihydro-5H-thiazolo[3,2-a]pyrimidin-5-one
CID 641898
2-(Ethylthio)-3-methyl-4-pyrimidone
CID 129660839
2-Methyl-2,3-dihydro-5h-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 259155
3-Ethylpyrimidin-4-one
CID 303829
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylethyl)pyrimidin-4-one?
The IUPAC name of 3-(2-methylsulfanylethyl)pyrimidin-4-one (CID 115897557) is 3-(2-methylsulfanylethyl)pyrimidin-4-one.
What is the SMILES notation for 3-(2-methylsulfanylethyl)pyrimidin-4-one?
The canonical SMILES for 3-(2-methylsulfanylethyl)pyrimidin-4-one is CSCCn1cnccc1=O.
What is the InChIKey of 3-(2-methylsulfanylethyl)pyrimidin-4-one?
The InChIKey is YHDDPNFDEQPOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS/c1-11-5-4-9-6-8-3-2-7(9)10/h2-3,6H,4-5H2,1H3.
What are the key properties of 3-(2-methylsulfanylethyl)pyrimidin-4-one?
3-(2-methylsulfanylethyl)pyrimidin-4-one has a molecular weight of 170.24 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylethyl)pyrimidin-4-one is sourced from PubChem (CID 115897557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).