5-acetyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylpyridine-3-carbonitrile

C15H18N2O2S — CID 657971

IUPAC5-acetyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCC(=O)C(C)(C)C)nc1C
InChIInChI=1S/C15H18N2O2S/c1-9-12(10(2)18)6-11(7-16)14(17-9)20-8-13(19)15(3,4)5/h6H,8H2,1-5H3
InChIKeyJACKYUMEEKLYDF-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.17
Rot. Bonds4

About 5-acetyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylpyridine-3-carbonitrile

5-acetyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylpyridine-3-carbonitrile (PubChem CID 657971) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 5-acetyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylpyridine-3-carbonitrile
PubChem CID657971
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name5-acetyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCC(=O)C(C)(C)C)nc1C
InChIInChI=1S/C15H18N2O2S/c1-9-12(10(2)18)6-11(7-16)14(17-9)20-8-13(19)15(3,4)5/h6H,8H2,1-5H3
InChIKeyJACKYUMEEKLYDF-UHFFFAOYSA-N
XLogP3.17
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylpyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylpyridine-3-carbonitrile (CID 657971) is 5-acetyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylpyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SCC(=O)C(C)(C)C)nc1C.
What is the InChIKey of 5-acetyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylpyridine-3-carbonitrile?
The InChIKey is JACKYUMEEKLYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-9-12(10(2)18)6-11(7-16)14(17-9)20-8-13(19)15(3,4)5/h6H,8H2,1-5H3.
What are the key properties of 5-acetyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylpyridine-3-carbonitrile?
5-acetyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylpyridine-3-carbonitrile has a molecular weight of 290.39 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 657971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).