1-[2-(3-amino-2-methylpropyl)sulfanylethyl]pyridin-2-one

C11H18N2OS — CID 82896561

IUPAC1-[2-(3-amino-2-methylpropyl)sulfanylethyl]pyridin-2-one
SMILESCC(CN)CSCCn1ccccc1=O
InChIInChI=1S/C11H18N2OS/c1-10(8-12)9-15-7-6-13-5-3-2-4-11(13)14/h2-5,10H,6-9,12H2,1H3
InChIKeyVPXKPDAOSDGPFA-UHFFFAOYSA-N
MW226.34 g/mol
LogP1.18
Rot. Bonds6

About 1-[2-(3-amino-2-methylpropyl)sulfanylethyl]pyridin-2-one

1-[2-(3-amino-2-methylpropyl)sulfanylethyl]pyridin-2-one (PubChem CID 82896561) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-[2-(3-amino-2-methylpropyl)sulfanylethyl]pyridin-2-one.

Molecular Properties

Compound Name1-[2-(3-amino-2-methylpropyl)sulfanylethyl]pyridin-2-one
PubChem CID82896561
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name1-[2-(3-amino-2-methylpropyl)sulfanylethyl]pyridin-2-one
SMILESCC(CN)CSCCn1ccccc1=O
InChIInChI=1S/C11H18N2OS/c1-10(8-12)9-15-7-6-13-5-3-2-4-11(13)14/h2-5,10H,6-9,12H2,1H3
InChIKeyVPXKPDAOSDGPFA-UHFFFAOYSA-N
XLogP1.18
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[2-(3-amino-2-methylpropyl)sulfanylethyl]pyridin-2-one?
The IUPAC name of 1-[2-(3-amino-2-methylpropyl)sulfanylethyl]pyridin-2-one (CID 82896561) is 1-[2-(3-amino-2-methylpropyl)sulfanylethyl]pyridin-2-one.
What is the SMILES notation for 1-[2-(3-amino-2-methylpropyl)sulfanylethyl]pyridin-2-one?
The canonical SMILES for 1-[2-(3-amino-2-methylpropyl)sulfanylethyl]pyridin-2-one is CC(CN)CSCCn1ccccc1=O.
What is the InChIKey of 1-[2-(3-amino-2-methylpropyl)sulfanylethyl]pyridin-2-one?
The InChIKey is VPXKPDAOSDGPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-10(8-12)9-15-7-6-13-5-3-2-4-11(13)14/h2-5,10H,6-9,12H2,1H3.
What are the key properties of 1-[2-(3-amino-2-methylpropyl)sulfanylethyl]pyridin-2-one?
1-[2-(3-amino-2-methylpropyl)sulfanylethyl]pyridin-2-one has a molecular weight of 226.34 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-amino-2-methylpropyl)sulfanylethyl]pyridin-2-one is sourced from PubChem (CID 82896561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).