6-phenyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile

C15H12N2S — CID 2056242

IUPAC6-phenyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile
SMILESC=CCSc1nc(-c2ccccc2)ccc1C#N
InChIInChI=1S/C15H12N2S/c1-2-10-18-15-13(11-16)8-9-14(17-15)12-6-4-3-5-7-12/h2-9H,1,10H2
InChIKeyLZPZXAUONOCNHI-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.90
Rot. Bonds4

About 6-phenyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile

6-phenyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile (PubChem CID 2056242) has the molecular formula C15H12N2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 6-phenyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-phenyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile
PubChem CID2056242
Molecular FormulaC15H12N2S
Molecular Weight252.34 g/mol
Exact Mass252.07
IUPAC Name6-phenyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile
SMILESC=CCSc1nc(-c2ccccc2)ccc1C#N
InChIInChI=1S/C15H12N2S/c1-2-10-18-15-13(11-16)8-9-14(17-15)12-6-4-3-5-7-12/h2-9H,1,10H2
InChIKeyLZPZXAUONOCNHI-UHFFFAOYSA-N
XLogP3.90
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.90
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 6-phenyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 6-phenyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile (CID 2056242) is 6-phenyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 6-phenyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 6-phenyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile is C=CCSc1nc(-c2ccccc2)ccc1C#N.
What is the InChIKey of 6-phenyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile?
The InChIKey is LZPZXAUONOCNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2S/c1-2-10-18-15-13(11-16)8-9-14(17-15)12-6-4-3-5-7-12/h2-9H,1,10H2.
What are the key properties of 6-phenyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile?
6-phenyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile has a molecular weight of 252.34 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 2056242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).