2-(2-methylprop-2-enylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C13H14N2S — CID 681230

IUPAC2-(2-methylprop-2-enylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESC=C(C)CSc1nc2c(cc1C#N)CCC2
InChIInChI=1S/C13H14N2S/c1-9(2)8-16-13-11(7-14)6-10-4-3-5-12(10)15-13/h6H,1,3-5,8H2,2H3
InChIKeyGJLLNFYGBNBLCR-UHFFFAOYSA-N
MW230.34 g/mol
LogP3.11
Rot. Bonds3

About 2-(2-methylprop-2-enylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

2-(2-methylprop-2-enylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 681230) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 2-(2-methylprop-2-enylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-methylprop-2-enylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID681230
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name2-(2-methylprop-2-enylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESC=C(C)CSc1nc2c(cc1C#N)CCC2
InChIInChI=1S/C13H14N2S/c1-9(2)8-16-13-11(7-14)6-10-4-3-5-12(10)15-13/h6H,1,3-5,8H2,2H3
InChIKeyGJLLNFYGBNBLCR-UHFFFAOYSA-N
XLogP3.11
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-(2-methylprop-2-enylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 681230) is 2-(2-methylprop-2-enylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-methylprop-2-enylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-(2-methylprop-2-enylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is C=C(C)CSc1nc2c(cc1C#N)CCC2.
What is the InChIKey of 2-(2-methylprop-2-enylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is GJLLNFYGBNBLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-9(2)8-16-13-11(7-14)6-10-4-3-5-12(10)15-13/h6H,1,3-5,8H2,2H3.
What are the key properties of 2-(2-methylprop-2-enylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
2-(2-methylprop-2-enylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 230.34 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 681230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).