4,6-dimethyl-1-(3-methylbutyl)-3-(sulfanylmethyl)pyridin-2-one

C13H21NOS — CID 82525790

IUPAC4,6-dimethyl-1-(3-methylbutyl)-3-(sulfanylmethyl)pyridin-2-one
SMILESCc1cc(C)n(CCC(C)C)c(=O)c1CS
InChIInChI=1S/C13H21NOS/c1-9(2)5-6-14-11(4)7-10(3)12(8-16)13(14)15/h7,9,16H,5-6,8H2,1-4H3
InChIKeyMGZUSCZZVKCYDM-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.94
Rot. Bonds4

About 4,6-dimethyl-1-(3-methylbutyl)-3-(sulfanylmethyl)pyridin-2-one

4,6-dimethyl-1-(3-methylbutyl)-3-(sulfanylmethyl)pyridin-2-one (PubChem CID 82525790) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 4,6-dimethyl-1-(3-methylbutyl)-3-(sulfanylmethyl)pyridin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-1-(3-methylbutyl)-3-(sulfanylmethyl)pyridin-2-one
PubChem CID82525790
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name4,6-dimethyl-1-(3-methylbutyl)-3-(sulfanylmethyl)pyridin-2-one
SMILESCc1cc(C)n(CCC(C)C)c(=O)c1CS
InChIInChI=1S/C13H21NOS/c1-9(2)5-6-14-11(4)7-10(3)12(8-16)13(14)15/h7,9,16H,5-6,8H2,1-4H3
InChIKeyMGZUSCZZVKCYDM-UHFFFAOYSA-N
XLogP2.94
TPSA22.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1-(3-methylbutyl)-3-(sulfanylmethyl)pyridin-2-one?
The IUPAC name of 4,6-dimethyl-1-(3-methylbutyl)-3-(sulfanylmethyl)pyridin-2-one (CID 82525790) is 4,6-dimethyl-1-(3-methylbutyl)-3-(sulfanylmethyl)pyridin-2-one.
What is the SMILES notation for 4,6-dimethyl-1-(3-methylbutyl)-3-(sulfanylmethyl)pyridin-2-one?
The canonical SMILES for 4,6-dimethyl-1-(3-methylbutyl)-3-(sulfanylmethyl)pyridin-2-one is Cc1cc(C)n(CCC(C)C)c(=O)c1CS.
What is the InChIKey of 4,6-dimethyl-1-(3-methylbutyl)-3-(sulfanylmethyl)pyridin-2-one?
The InChIKey is MGZUSCZZVKCYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-9(2)5-6-14-11(4)7-10(3)12(8-16)13(14)15/h7,9,16H,5-6,8H2,1-4H3.
What are the key properties of 4,6-dimethyl-1-(3-methylbutyl)-3-(sulfanylmethyl)pyridin-2-one?
4,6-dimethyl-1-(3-methylbutyl)-3-(sulfanylmethyl)pyridin-2-one has a molecular weight of 239.38 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1-(3-methylbutyl)-3-(sulfanylmethyl)pyridin-2-one is sourced from PubChem (CID 82525790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).