2-[(5-methyl-2-pyridinyl)sulfanyl]propanenitrile

C9H10N2S — CID 130890268

IUPAC2-[(5-methyl-2-pyridinyl)sulfanyl]propanenitrile
SMILESCc1ccc(SC(C)C#N)nc1
InChIInChI=1S/C9H10N2S/c1-7-3-4-9(11-6-7)12-8(2)5-10/h3-4,6,8H,1-2H3
InChIKeyXCQCFODIFYERDA-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.39
Rot. Bonds2

About 2-[(5-methyl-2-pyridinyl)sulfanyl]propanenitrile

2-[(5-methyl-2-pyridinyl)sulfanyl]propanenitrile (PubChem CID 130890268) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 2-[(5-methyl-2-pyridinyl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-[(5-methyl-2-pyridinyl)sulfanyl]propanenitrile
PubChem CID130890268
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name2-[(5-methyl-2-pyridinyl)sulfanyl]propanenitrile
SMILESCc1ccc(SC(C)C#N)nc1
InChIInChI=1S/C9H10N2S/c1-7-3-4-9(11-6-7)12-8(2)5-10/h3-4,6,8H,1-2H3
InChIKeyXCQCFODIFYERDA-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-2-pyridinyl)sulfanyl]propanenitrile?
The IUPAC name of 2-[(5-methyl-2-pyridinyl)sulfanyl]propanenitrile (CID 130890268) is 2-[(5-methyl-2-pyridinyl)sulfanyl]propanenitrile.
What is the SMILES notation for 2-[(5-methyl-2-pyridinyl)sulfanyl]propanenitrile?
The canonical SMILES for 2-[(5-methyl-2-pyridinyl)sulfanyl]propanenitrile is Cc1ccc(SC(C)C#N)nc1.
What is the InChIKey of 2-[(5-methyl-2-pyridinyl)sulfanyl]propanenitrile?
The InChIKey is XCQCFODIFYERDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-7-3-4-9(11-6-7)12-8(2)5-10/h3-4,6,8H,1-2H3.
What are the key properties of 2-[(5-methyl-2-pyridinyl)sulfanyl]propanenitrile?
2-[(5-methyl-2-pyridinyl)sulfanyl]propanenitrile has a molecular weight of 178.26 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-2-pyridinyl)sulfanyl]propanenitrile is sourced from PubChem (CID 130890268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).