4-[(1S)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C18H20N2S — CID 7064504

IUPAC4-[(1S)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESC=CCSc1nc2c(c([C@@H]3CC=CCC3)c1C#N)CCC2
InChIInChI=1S/C18H20N2S/c1-2-11-21-18-15(12-19)17(13-7-4-3-5-8-13)14-9-6-10-16(14)20-18/h2-4,13H,1,5-11H2/t13-/m1/s1
InChIKeyNQYSNYAVVUPZLS-CYBMUJFWSA-N
MW296.44 g/mol
LogP4.54
Rot. Bonds4

About 4-[(1S)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

4-[(1S)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 7064504) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 4-[(1S)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(1S)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID7064504
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name4-[(1S)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESC=CCSc1nc2c(c([C@@H]3CC=CCC3)c1C#N)CCC2
InChIInChI=1S/C18H20N2S/c1-2-11-21-18-15(12-19)17(13-7-4-3-5-8-13)14-9-6-10-16(14)20-18/h2-4,13H,1,5-11H2/t13-/m1/s1
InChIKeyNQYSNYAVVUPZLS-CYBMUJFWSA-N
XLogP4.54
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.54
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 4-[(1S)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 4-[(1S)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 7064504) is 4-[(1S)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(1S)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(1S)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is C=CCSc1nc2c(c([C@@H]3CC=CCC3)c1C#N)CCC2.
What is the InChIKey of 4-[(1S)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is NQYSNYAVVUPZLS-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N2S/c1-2-11-21-18-15(12-19)17(13-7-4-3-5-8-13)14-9-6-10-16(14)20-18/h2-4,13H,1,5-11H2/t13-/m1/s1.
What are the key properties of 4-[(1S)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
4-[(1S)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 296.44 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-cyclohex-3-en-1-yl]-2-prop-2-enylsulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 7064504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).