3-(4-hydroxybutan-2-ylsulfanyl)-1-methylpyrazin-2-one

C9H14N2O2S — CID 66135865

IUPAC3-(4-hydroxybutan-2-ylsulfanyl)-1-methylpyrazin-2-one
SMILESCC(CCO)Sc1nccn(C)c1=O
InChIInChI=1S/C9H14N2O2S/c1-7(3-6-12)14-8-9(13)11(2)5-4-10-8/h4-5,7,12H,3,6H2,1-2H3
InChIKeyHADNDNYHXOVUNC-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.64
Rot. Bonds4

About 3-(4-hydroxybutan-2-ylsulfanyl)-1-methylpyrazin-2-one

3-(4-hydroxybutan-2-ylsulfanyl)-1-methylpyrazin-2-one (PubChem CID 66135865) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-(4-hydroxybutan-2-ylsulfanyl)-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-(4-hydroxybutan-2-ylsulfanyl)-1-methylpyrazin-2-one
PubChem CID66135865
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name3-(4-hydroxybutan-2-ylsulfanyl)-1-methylpyrazin-2-one
SMILESCC(CCO)Sc1nccn(C)c1=O
InChIInChI=1S/C9H14N2O2S/c1-7(3-6-12)14-8-9(13)11(2)5-4-10-8/h4-5,7,12H,3,6H2,1-2H3
InChIKeyHADNDNYHXOVUNC-UHFFFAOYSA-N
XLogP0.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
CID 62938680
3-(4-hydroxybutan-2-ylamino)-1-methylpyrazin-2-one
CID 79033342
2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid
CID 66104811
3-[(1-hydroxy-4-methylpentan-3-yl)amino]-1-methylpyrazin-2-one
CID 103703893
3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylbutanoic acid
CID 66114580
2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylpropanoic acid
CID 62941036
3-[2-hydroxyethyl(methyl)amino]-1-methylpyrazin-2-one
CID 62940803
2-(3-oxo-4-propan-2-ylpyrazin-2-yl)sulfanylbutanoic acid
CID 105354979
2-(4-ethyl-3-oxopyrazin-2-yl)sulfanyl-3-methylbutanoic acid
CID 105355159
3-(2-aminophenyl)sulfanyl-1-methylpyrazin-2-one
CID 62939762
3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1-methylpyrazin-2-one
CID 79247191
3-pyrazin-2-ylsulfanylbutan-1-ol
CID 66138101

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutan-2-ylsulfanyl)-1-methylpyrazin-2-one?
The IUPAC name of 3-(4-hydroxybutan-2-ylsulfanyl)-1-methylpyrazin-2-one (CID 66135865) is 3-(4-hydroxybutan-2-ylsulfanyl)-1-methylpyrazin-2-one.
What is the SMILES notation for 3-(4-hydroxybutan-2-ylsulfanyl)-1-methylpyrazin-2-one?
The canonical SMILES for 3-(4-hydroxybutan-2-ylsulfanyl)-1-methylpyrazin-2-one is CC(CCO)Sc1nccn(C)c1=O.
What is the InChIKey of 3-(4-hydroxybutan-2-ylsulfanyl)-1-methylpyrazin-2-one?
The InChIKey is HADNDNYHXOVUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-7(3-6-12)14-8-9(13)11(2)5-4-10-8/h4-5,7,12H,3,6H2,1-2H3.
What are the key properties of 3-(4-hydroxybutan-2-ylsulfanyl)-1-methylpyrazin-2-one?
3-(4-hydroxybutan-2-ylsulfanyl)-1-methylpyrazin-2-one has a molecular weight of 214.29 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutan-2-ylsulfanyl)-1-methylpyrazin-2-one is sourced from PubChem (CID 66135865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).