3-(2-hydroxyethylsulfanyl)-1-propylpyrazin-2-one

C9H14N2O2S — CID 62927949

IUPAC3-(2-hydroxyethylsulfanyl)-1-propylpyrazin-2-one
SMILESCCCn1ccnc(SCCO)c1=O
InChIInChI=1S/C9H14N2O2S/c1-2-4-11-5-3-10-8(9(11)13)14-7-6-12/h3,5,12H,2,4,6-7H2,1H3
InChIKeyCGYCBURXQRVODF-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.74
Rot. Bonds5

About 3-(2-hydroxyethylsulfanyl)-1-propylpyrazin-2-one

3-(2-hydroxyethylsulfanyl)-1-propylpyrazin-2-one (PubChem CID 62927949) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanyl)-1-propylpyrazin-2-one.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanyl)-1-propylpyrazin-2-one
PubChem CID62927949
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name3-(2-hydroxyethylsulfanyl)-1-propylpyrazin-2-one
SMILESCCCn1ccnc(SCCO)c1=O
InChIInChI=1S/C9H14N2O2S/c1-2-4-11-5-3-10-8(9(11)13)14-7-6-12/h3,5,12H,2,4,6-7H2,1H3
InChIKeyCGYCBURXQRVODF-UHFFFAOYSA-N
XLogP0.74
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfanyl)-1-propylpyrazin-2-one?
The IUPAC name of 3-(2-hydroxyethylsulfanyl)-1-propylpyrazin-2-one (CID 62927949) is 3-(2-hydroxyethylsulfanyl)-1-propylpyrazin-2-one.
What is the SMILES notation for 3-(2-hydroxyethylsulfanyl)-1-propylpyrazin-2-one?
The canonical SMILES for 3-(2-hydroxyethylsulfanyl)-1-propylpyrazin-2-one is CCCn1ccnc(SCCO)c1=O.
What is the InChIKey of 3-(2-hydroxyethylsulfanyl)-1-propylpyrazin-2-one?
The InChIKey is CGYCBURXQRVODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-2-4-11-5-3-10-8(9(11)13)14-7-6-12/h3,5,12H,2,4,6-7H2,1H3.
What are the key properties of 3-(2-hydroxyethylsulfanyl)-1-propylpyrazin-2-one?
3-(2-hydroxyethylsulfanyl)-1-propylpyrazin-2-one has a molecular weight of 214.29 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfanyl)-1-propylpyrazin-2-one is sourced from PubChem (CID 62927949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).