3-[(3-methyl-2-pyridinyl)sulfanyl]propanenitrile

C9H10N2S — CID 130695644

IUPAC3-[(3-methyl-2-pyridinyl)sulfanyl]propanenitrile
SMILESCc1cccnc1SCCC#N
InChIInChI=1S/C9H10N2S/c1-8-4-2-6-11-9(8)12-7-3-5-10/h2,4,6H,3,7H2,1H3
InChIKeyXELDNEMGFZMJQT-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.40
Rot. Bonds3

About 3-[(3-methyl-2-pyridinyl)sulfanyl]propanenitrile

3-[(3-methyl-2-pyridinyl)sulfanyl]propanenitrile (PubChem CID 130695644) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 3-[(3-methyl-2-pyridinyl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[(3-methyl-2-pyridinyl)sulfanyl]propanenitrile
PubChem CID130695644
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name3-[(3-methyl-2-pyridinyl)sulfanyl]propanenitrile
SMILESCc1cccnc1SCCC#N
InChIInChI=1S/C9H10N2S/c1-8-4-2-6-11-9(8)12-7-3-5-10/h2,4,6H,3,7H2,1H3
InChIKeyXELDNEMGFZMJQT-UHFFFAOYSA-N
XLogP2.40
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2-pyridinyl)sulfanyl]propanenitrile?
The IUPAC name of 3-[(3-methyl-2-pyridinyl)sulfanyl]propanenitrile (CID 130695644) is 3-[(3-methyl-2-pyridinyl)sulfanyl]propanenitrile.
What is the SMILES notation for 3-[(3-methyl-2-pyridinyl)sulfanyl]propanenitrile?
The canonical SMILES for 3-[(3-methyl-2-pyridinyl)sulfanyl]propanenitrile is Cc1cccnc1SCCC#N.
What is the InChIKey of 3-[(3-methyl-2-pyridinyl)sulfanyl]propanenitrile?
The InChIKey is XELDNEMGFZMJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-8-4-2-6-11-9(8)12-7-3-5-10/h2,4,6H,3,7H2,1H3.
What are the key properties of 3-[(3-methyl-2-pyridinyl)sulfanyl]propanenitrile?
3-[(3-methyl-2-pyridinyl)sulfanyl]propanenitrile has a molecular weight of 178.26 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2-pyridinyl)sulfanyl]propanenitrile is sourced from PubChem (CID 130695644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).