3-(3-hydroxypropylsulfanyl)-1-(2-methylpropyl)pyrazin-2-one

C11H18N2O2S — CID 66113162

IUPAC3-(3-hydroxypropylsulfanyl)-1-(2-methylpropyl)pyrazin-2-one
SMILESCC(C)Cn1ccnc(SCCCO)c1=O
InChIInChI=1S/C11H18N2O2S/c1-9(2)8-13-5-4-12-10(11(13)15)16-7-3-6-14/h4-5,9,14H,3,6-8H2,1-2H3
InChIKeyHAGUARTZMARREJ-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.37
Rot. Bonds6

About 3-(3-hydroxypropylsulfanyl)-1-(2-methylpropyl)pyrazin-2-one

3-(3-hydroxypropylsulfanyl)-1-(2-methylpropyl)pyrazin-2-one (PubChem CID 66113162) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 3-(3-hydroxypropylsulfanyl)-1-(2-methylpropyl)pyrazin-2-one.

Molecular Properties

Compound Name3-(3-hydroxypropylsulfanyl)-1-(2-methylpropyl)pyrazin-2-one
PubChem CID66113162
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name3-(3-hydroxypropylsulfanyl)-1-(2-methylpropyl)pyrazin-2-one
SMILESCC(C)Cn1ccnc(SCCCO)c1=O
InChIInChI=1S/C11H18N2O2S/c1-9(2)8-13-5-4-12-10(11(13)15)16-7-3-6-14/h4-5,9,14H,3,6-8H2,1-2H3
InChIKeyHAGUARTZMARREJ-UHFFFAOYSA-N
XLogP1.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropylsulfanyl)-1-(2-methylpropyl)pyrazin-2-one?
The IUPAC name of 3-(3-hydroxypropylsulfanyl)-1-(2-methylpropyl)pyrazin-2-one (CID 66113162) is 3-(3-hydroxypropylsulfanyl)-1-(2-methylpropyl)pyrazin-2-one.
What is the SMILES notation for 3-(3-hydroxypropylsulfanyl)-1-(2-methylpropyl)pyrazin-2-one?
The canonical SMILES for 3-(3-hydroxypropylsulfanyl)-1-(2-methylpropyl)pyrazin-2-one is CC(C)Cn1ccnc(SCCCO)c1=O.
What is the InChIKey of 3-(3-hydroxypropylsulfanyl)-1-(2-methylpropyl)pyrazin-2-one?
The InChIKey is HAGUARTZMARREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-9(2)8-13-5-4-12-10(11(13)15)16-7-3-6-14/h4-5,9,14H,3,6-8H2,1-2H3.
What are the key properties of 3-(3-hydroxypropylsulfanyl)-1-(2-methylpropyl)pyrazin-2-one?
3-(3-hydroxypropylsulfanyl)-1-(2-methylpropyl)pyrazin-2-one has a molecular weight of 242.34 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropylsulfanyl)-1-(2-methylpropyl)pyrazin-2-one is sourced from PubChem (CID 66113162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).