3,3-dimethyl-1-(pyridin-2-yldisulfanyl)butan-2-one;ethene

C13H19NOS2 — CID 158904952

IUPAC3,3-dimethyl-1-(pyridin-2-yldisulfanyl)butan-2-one;ethene
SMILESC=C.CC(C)(C)C(=O)CSSc1ccccn1
InChIInChI=1S/C11H15NOS2.C2H4/c1-11(2,3)9(13)8-14-15-10-6-4-5-7-12-10;1-2/h4-7H,8H2,1-3H3;1-2H2
InChIKeyJFXUHQFQCSOZPB-UHFFFAOYSA-N
MW269.44 g/mol
LogP4.24
Rot. Bonds4

About 3,3-dimethyl-1-(pyridin-2-yldisulfanyl)butan-2-one;ethene

3,3-dimethyl-1-(pyridin-2-yldisulfanyl)butan-2-one;ethene (PubChem CID 158904952) has the molecular formula C13H19NOS2 and a molecular weight of 269.44 g/mol. Its IUPAC name is 3,3-dimethyl-1-(pyridin-2-yldisulfanyl)butan-2-one;ethene.

Molecular Properties

Compound Name3,3-dimethyl-1-(pyridin-2-yldisulfanyl)butan-2-one;ethene
PubChem CID158904952
Molecular FormulaC13H19NOS2
Molecular Weight269.44 g/mol
Exact Mass269.09
IUPAC Name3,3-dimethyl-1-(pyridin-2-yldisulfanyl)butan-2-one;ethene
SMILESC=C.CC(C)(C)C(=O)CSSc1ccccn1
InChIInChI=1S/C11H15NOS2.C2H4/c1-11(2,3)9(13)8-14-15-10-6-4-5-7-12-10;1-2/h4-7H,8H2,1-3H3;1-2H2
InChIKeyJFXUHQFQCSOZPB-UHFFFAOYSA-N
XLogP4.24
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one
CID 87103492
1-(pyridin-2-yldisulfanyl)propan-2-one
CID 88565959
ethene;2-(pyridin-2-yldisulfanyl)pyridine
CID 130237828
(2S)-1-(pyridin-2-yldisulfanyl)propan-2-ol
CID 155484839
2-(tert-butyldisulfanyl)pyridine;S-tert-butyl ethanethioate
CID 157392300
(2R)-3-(pyridin-2-yldisulfanyl)propane-1,2-diol
CID 125489143
2-(2-methylbutan-2-yldisulfanyl)pyridine
CID 88916521
2-(pyridin-2-yldisulfanyl)pyridine;tin(4+);tetrachloride
CID 21452483
2-methylpent-2-enamide;2-(pyridin-2-yldisulfanyl)pyridine
CID 174994599
N-methyl-2-(pyridin-2-yldisulfanyl)ethanamine
CID 89137900
2-(but-3-enyldisulfanyl)pyridine
CID 89193061
3-[3,3-dimethyl-4-(pyridin-2-yldisulfanyl)butoxy]-3-methylbutanal
CID 156791261

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(pyridin-2-yldisulfanyl)butan-2-one;ethene?
The IUPAC name of 3,3-dimethyl-1-(pyridin-2-yldisulfanyl)butan-2-one;ethene (CID 158904952) is 3,3-dimethyl-1-(pyridin-2-yldisulfanyl)butan-2-one;ethene.
What is the SMILES notation for 3,3-dimethyl-1-(pyridin-2-yldisulfanyl)butan-2-one;ethene?
The canonical SMILES for 3,3-dimethyl-1-(pyridin-2-yldisulfanyl)butan-2-one;ethene is C=C.CC(C)(C)C(=O)CSSc1ccccn1.
What is the InChIKey of 3,3-dimethyl-1-(pyridin-2-yldisulfanyl)butan-2-one;ethene?
The InChIKey is JFXUHQFQCSOZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS2.C2H4/c1-11(2,3)9(13)8-14-15-10-6-4-5-7-12-10;1-2/h4-7H,8H2,1-3H3;1-2H2.
What are the key properties of 3,3-dimethyl-1-(pyridin-2-yldisulfanyl)butan-2-one;ethene?
3,3-dimethyl-1-(pyridin-2-yldisulfanyl)butan-2-one;ethene has a molecular weight of 269.44 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(pyridin-2-yldisulfanyl)butan-2-one;ethene is sourced from PubChem (CID 158904952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).