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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Related Compounds

5-Methyl-6-propylsulfanyl-1,2-dihydropyridine
CID 67590887
3-Ethyl-2-methylsulfanyl-1,2-dihydropyridine
CID 124142756
(3Z)-3-[(E)-2-(6-ethyl-2H-thiopyran-3-yl)but-2-enylidene]-2,4-dimethyl-1,2-dihydropyrrole
CID 129132369
5-(2-Methylthiiran-2-yl)-1,2-dihydropyridine
CID 139519888
2,4,5,6-Tetrahydrothieno[2,3-c]pyridine
CID 141191333
Ethane;4-ethenylsulfanyl-5-methyl-1,2-dihydropyridine
CID 144001795
ethane;(3E)-N-methyl-2-methylidene-4-(methylsulfanylmethyl)hexa-3,5-dien-1-amine
CID 144470946
(Z)-N-methyl-2-(methylsulfanylmethyl)pent-2-en-1-amine
CID 146580980
Ethane;3-methyl-5,6-dihydrothieno[3,2-c]pyridine
CID 163392954
ethane;(1Z,3E)-N-methyl-3-methylsulfanyl-2-prop-1-en-2-ylpenta-1,3-dien-1-amine
CID 163392985
N-methyl-1-(3-methylbutan-2-ylsulfanyl)-1-(3-methylcyclohexa-1,5-dien-1-yl)methanamine
CID 166992725
2-[(3Z,5Z)-octa-1,3,5-trien-2-yl]-2,3-dihydro-1,3-thiazole
CID 167071691

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).