5-propan-2-ylsulfanylpyridine-2-carbonitrile

C9H10N2S — CID 115489961

IUPAC5-propan-2-ylsulfanylpyridine-2-carbonitrile
SMILESCC(C)Sc1ccc(C#N)nc1
InChIInChI=1S/C9H10N2S/c1-7(2)12-9-4-3-8(5-10)11-6-9/h3-4,6-7H,1-2H3
InChIKeyVXHLEPRYFWNACF-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.45
Rot. Bonds2

About 5-propan-2-ylsulfanylpyridine-2-carbonitrile

5-propan-2-ylsulfanylpyridine-2-carbonitrile (PubChem CID 115489961) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 5-propan-2-ylsulfanylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-propan-2-ylsulfanylpyridine-2-carbonitrile
PubChem CID115489961
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name5-propan-2-ylsulfanylpyridine-2-carbonitrile
SMILESCC(C)Sc1ccc(C#N)nc1
InChIInChI=1S/C9H10N2S/c1-7(2)12-9-4-3-8(5-10)11-6-9/h3-4,6-7H,1-2H3
InChIKeyVXHLEPRYFWNACF-UHFFFAOYSA-N
XLogP2.45
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-ylsulfanylpyridine-2-carbonitrile?
The IUPAC name of 5-propan-2-ylsulfanylpyridine-2-carbonitrile (CID 115489961) is 5-propan-2-ylsulfanylpyridine-2-carbonitrile.
What is the SMILES notation for 5-propan-2-ylsulfanylpyridine-2-carbonitrile?
The canonical SMILES for 5-propan-2-ylsulfanylpyridine-2-carbonitrile is CC(C)Sc1ccc(C#N)nc1.
What is the InChIKey of 5-propan-2-ylsulfanylpyridine-2-carbonitrile?
The InChIKey is VXHLEPRYFWNACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-7(2)12-9-4-3-8(5-10)11-6-9/h3-4,6-7H,1-2H3.
What are the key properties of 5-propan-2-ylsulfanylpyridine-2-carbonitrile?
5-propan-2-ylsulfanylpyridine-2-carbonitrile has a molecular weight of 178.26 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-ylsulfanylpyridine-2-carbonitrile is sourced from PubChem (CID 115489961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).