5-acetyl-6-methyl-2-propylsulfanylpyridine-3-carbonitrile

C12H14N2OS — CID 2767378

IUPAC5-acetyl-6-methyl-2-propylsulfanylpyridine-3-carbonitrile
SMILESCCCSc1nc(C)c(C(C)=O)cc1C#N
InChIInChI=1S/C12H14N2OS/c1-4-5-16-12-10(7-13)6-11(9(3)15)8(2)14-12/h6H,4-5H2,1-3H3
InChIKeyDSGTWNCLXNZODP-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.97
Rot. Bonds4

About 5-acetyl-6-methyl-2-propylsulfanylpyridine-3-carbonitrile

5-acetyl-6-methyl-2-propylsulfanylpyridine-3-carbonitrile (PubChem CID 2767378) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 5-acetyl-6-methyl-2-propylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-methyl-2-propylsulfanylpyridine-3-carbonitrile
PubChem CID2767378
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name5-acetyl-6-methyl-2-propylsulfanylpyridine-3-carbonitrile
SMILESCCCSc1nc(C)c(C(C)=O)cc1C#N
InChIInChI=1S/C12H14N2OS/c1-4-5-16-12-10(7-13)6-11(9(3)15)8(2)14-12/h6H,4-5H2,1-3H3
InChIKeyDSGTWNCLXNZODP-UHFFFAOYSA-N
XLogP2.97
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-2-propylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-6-methyl-2-propylsulfanylpyridine-3-carbonitrile (CID 2767378) is 5-acetyl-6-methyl-2-propylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-6-methyl-2-propylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-6-methyl-2-propylsulfanylpyridine-3-carbonitrile is CCCSc1nc(C)c(C(C)=O)cc1C#N.
What is the InChIKey of 5-acetyl-6-methyl-2-propylsulfanylpyridine-3-carbonitrile?
The InChIKey is DSGTWNCLXNZODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-4-5-16-12-10(7-13)6-11(9(3)15)8(2)14-12/h6H,4-5H2,1-3H3.
What are the key properties of 5-acetyl-6-methyl-2-propylsulfanylpyridine-3-carbonitrile?
5-acetyl-6-methyl-2-propylsulfanylpyridine-3-carbonitrile has a molecular weight of 234.32 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-2-propylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 2767378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).