4,6-dimethyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile

C11H12N2S — CID 2794588

IUPAC4,6-dimethyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile
SMILESC=CCSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C11H12N2S/c1-4-5-14-11-10(7-12)8(2)6-9(3)13-11/h4,6H,1,5H2,2-3H3
InChIKeyZVFKNYGODAVOPX-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.85
Rot. Bonds3

About 4,6-dimethyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile

4,6-dimethyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile (PubChem CID 2794588) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 4,6-dimethyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile
PubChem CID2794588
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name4,6-dimethyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile
SMILESC=CCSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C11H12N2S/c1-4-5-14-11-10(7-12)8(2)6-9(3)13-11/h4,6H,1,5H2,2-3H3
InChIKeyZVFKNYGODAVOPX-UHFFFAOYSA-N
XLogP2.85
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.85
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 4,6-dimethyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile (CID 2794588) is 4,6-dimethyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile is C=CCSc1nc(C)cc(C)c1C#N.
What is the InChIKey of 4,6-dimethyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile?
The InChIKey is ZVFKNYGODAVOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c1-4-5-14-11-10(7-12)8(2)6-9(3)13-11/h4,6H,1,5H2,2-3H3.
What are the key properties of 4,6-dimethyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile?
4,6-dimethyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile has a molecular weight of 204.30 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-prop-2-enylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 2794588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).