2-[dimethyl(oxo)-λ6-sulfanylidene]-2-pyridin-2-ylacetonitrile

C9H10N2OS — CID 135068108

IUPAC2-[dimethyl(oxo)-λ6-sulfanylidene]-2-pyridin-2-ylacetonitrile
SMILESCS(C)(=O)=C(C#N)c1ccccn1
InChIInChI=1S/C9H10N2OS/c1-13(2,12)9(7-10)8-5-3-4-6-11-8/h3-6H,1-2H3
InChIKeyVDEHEXVZJUHEHH-UHFFFAOYSA-N
MW194.26 g/mol
LogP0.67
Rot. Bonds1

About 2-[dimethyl(oxo)-λ6-sulfanylidene]-2-pyridin-2-ylacetonitrile

2-[dimethyl(oxo)-λ6-sulfanylidene]-2-pyridin-2-ylacetonitrile (PubChem CID 135068108) has the molecular formula C9H10N2OS and a molecular weight of 194.26 g/mol. Its IUPAC name is 2-[dimethyl(oxo)-λ6-sulfanylidene]-2-pyridin-2-ylacetonitrile.

Molecular Properties

Compound Name2-[dimethyl(oxo)-λ6-sulfanylidene]-2-pyridin-2-ylacetonitrile
PubChem CID135068108
Molecular FormulaC9H10N2OS
Molecular Weight194.26 g/mol
Exact Mass194.05
IUPAC Name2-[dimethyl(oxo)-λ6-sulfanylidene]-2-pyridin-2-ylacetonitrile
SMILESCS(C)(=O)=C(C#N)c1ccccn1
InChIInChI=1S/C9H10N2OS/c1-13(2,12)9(7-10)8-5-3-4-6-11-8/h3-6H,1-2H3
InChIKeyVDEHEXVZJUHEHH-UHFFFAOYSA-N
XLogP0.67
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-methylsulfonylpyridine-2-carboxamide
CID 14952705
(E)-3-hydroxy-2-pyridin-2-ylprop-2-enenitrile
CID 136664514
phosphanyl(pyridin-2-yl)methanone
CID 89397457
2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
CID 3473649
(E)-3-(dimethylamino)-2-(pyridine-2-carbonyl)prop-2-enenitrile
CID 14673980
ethane;pyridine-2-carbonyl chloride
CID 158598971
lithium pyridine-2-carbonylazanide
CID 87752623
propan-2-one;1-pyridin-2-ylethanone
CID 158043833
1-pyridin-2-ylethanone;dihydrochloride
CID 174550471
prop-1-ynyl pyridine-2-carboxylate
CID 146626956
4-methylsulfonyl-1-pyridin-2-ylbutan-1-one
CID 63192067
3-(2,6-dichlorophenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 3664547

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl(oxo)-λ6-sulfanylidene]-2-pyridin-2-ylacetonitrile?
The IUPAC name of 2-[dimethyl(oxo)-λ6-sulfanylidene]-2-pyridin-2-ylacetonitrile (CID 135068108) is 2-[dimethyl(oxo)-λ6-sulfanylidene]-2-pyridin-2-ylacetonitrile.
What is the SMILES notation for 2-[dimethyl(oxo)-λ6-sulfanylidene]-2-pyridin-2-ylacetonitrile?
The canonical SMILES for 2-[dimethyl(oxo)-λ6-sulfanylidene]-2-pyridin-2-ylacetonitrile is CS(C)(=O)=C(C#N)c1ccccn1.
What is the InChIKey of 2-[dimethyl(oxo)-λ6-sulfanylidene]-2-pyridin-2-ylacetonitrile?
The InChIKey is VDEHEXVZJUHEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS/c1-13(2,12)9(7-10)8-5-3-4-6-11-8/h3-6H,1-2H3.
What are the key properties of 2-[dimethyl(oxo)-λ6-sulfanylidene]-2-pyridin-2-ylacetonitrile?
2-[dimethyl(oxo)-λ6-sulfanylidene]-2-pyridin-2-ylacetonitrile has a molecular weight of 194.26 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl(oxo)-λ6-sulfanylidene]-2-pyridin-2-ylacetonitrile is sourced from PubChem (CID 135068108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).