5-methyl-3-[(3E)-4-methyl-5-methylsulfanylpenta-1,3-dien-2-yl]-1,2-dihydropyridine

C13H19NS — CID 167023305

IUPAC5-methyl-3-[(3E)-4-methyl-5-methylsulfanylpenta-1,3-dien-2-yl]-1,2-dihydropyridine
SMILESC=C(/C=C(\C)CSC)C1=CC(C)=CNC1
InChIInChI=1S/C13H19NS/c1-10-6-13(8-14-7-10)12(3)5-11(2)9-15-4/h5-7,14H,3,8-9H2,1-2,4H3/b11-5+
InChIKeyVOSSRYNKHBFXBQ-VZUCSPMQSA-N
MW221.37 g/mol
LogP3.29
Rot. Bonds4

About 5-methyl-3-[(3E)-4-methyl-5-methylsulfanylpenta-1,3-dien-2-yl]-1,2-dihydropyridine

5-methyl-3-[(3E)-4-methyl-5-methylsulfanylpenta-1,3-dien-2-yl]-1,2-dihydropyridine (PubChem CID 167023305) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 5-methyl-3-[(3E)-4-methyl-5-methylsulfanylpenta-1,3-dien-2-yl]-1,2-dihydropyridine.

Molecular Properties

Compound Name5-methyl-3-[(3E)-4-methyl-5-methylsulfanylpenta-1,3-dien-2-yl]-1,2-dihydropyridine
PubChem CID167023305
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name5-methyl-3-[(3E)-4-methyl-5-methylsulfanylpenta-1,3-dien-2-yl]-1,2-dihydropyridine
SMILESC=C(/C=C(\C)CSC)C1=CC(C)=CNC1
InChIInChI=1S/C13H19NS/c1-10-6-13(8-14-7-10)12(3)5-11(2)9-15-4/h5-7,14H,3,8-9H2,1-2,4H3/b11-5+
InChIKeyVOSSRYNKHBFXBQ-VZUCSPMQSA-N
XLogP3.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(3E)-4-methyl-5-methylsulfanylpenta-1,3-dien-2-yl]-1,2-dihydropyridine?
The IUPAC name of 5-methyl-3-[(3E)-4-methyl-5-methylsulfanylpenta-1,3-dien-2-yl]-1,2-dihydropyridine (CID 167023305) is 5-methyl-3-[(3E)-4-methyl-5-methylsulfanylpenta-1,3-dien-2-yl]-1,2-dihydropyridine.
What is the SMILES notation for 5-methyl-3-[(3E)-4-methyl-5-methylsulfanylpenta-1,3-dien-2-yl]-1,2-dihydropyridine?
The canonical SMILES for 5-methyl-3-[(3E)-4-methyl-5-methylsulfanylpenta-1,3-dien-2-yl]-1,2-dihydropyridine is C=C(/C=C(\C)CSC)C1=CC(C)=CNC1.
What is the InChIKey of 5-methyl-3-[(3E)-4-methyl-5-methylsulfanylpenta-1,3-dien-2-yl]-1,2-dihydropyridine?
The InChIKey is VOSSRYNKHBFXBQ-VZUCSPMQSA-N. The full InChI is InChI=1S/C13H19NS/c1-10-6-13(8-14-7-10)12(3)5-11(2)9-15-4/h5-7,14H,3,8-9H2,1-2,4H3/b11-5+.
What are the key properties of 5-methyl-3-[(3E)-4-methyl-5-methylsulfanylpenta-1,3-dien-2-yl]-1,2-dihydropyridine?
5-methyl-3-[(3E)-4-methyl-5-methylsulfanylpenta-1,3-dien-2-yl]-1,2-dihydropyridine has a molecular weight of 221.37 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(3E)-4-methyl-5-methylsulfanylpenta-1,3-dien-2-yl]-1,2-dihydropyridine is sourced from PubChem (CID 167023305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).