5-(cyclohex-3-en-1-ylmethylsulfanyl)-3-methyl-2,3-dihydropyridine

C13H19NS — CID 91092083

IUPAC5-(cyclohex-3-en-1-ylmethylsulfanyl)-3-methyl-2,3-dihydropyridine
SMILESCC1C=C(SCC2CC=CCC2)C=NC1
InChIInChI=1S/C13H19NS/c1-11-7-13(9-14-8-11)15-10-12-5-3-2-4-6-12/h2-3,7,9,11-12H,4-6,8,10H2,1H3
InChIKeyCJUUMTAMZOQSLJ-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.68
Rot. Bonds3

About 5-(cyclohex-3-en-1-ylmethylsulfanyl)-3-methyl-2,3-dihydropyridine

5-(cyclohex-3-en-1-ylmethylsulfanyl)-3-methyl-2,3-dihydropyridine (PubChem CID 91092083) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 5-(cyclohex-3-en-1-ylmethylsulfanyl)-3-methyl-2,3-dihydropyridine.

Molecular Properties

Compound Name5-(cyclohex-3-en-1-ylmethylsulfanyl)-3-methyl-2,3-dihydropyridine
PubChem CID91092083
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name5-(cyclohex-3-en-1-ylmethylsulfanyl)-3-methyl-2,3-dihydropyridine
SMILESCC1C=C(SCC2CC=CCC2)C=NC1
InChIInChI=1S/C13H19NS/c1-11-7-13(9-14-8-11)15-10-12-5-3-2-4-6-12/h2-3,7,9,11-12H,4-6,8,10H2,1H3
InChIKeyCJUUMTAMZOQSLJ-UHFFFAOYSA-N
XLogP3.68
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-6-(2-methyl-4-methylsulfanylbutyl)-2,3-dihydropyridine
CID 91098994
(7R)-7-methyl-4-(methylsulfanylmethyl)-4a,7,8,8a-tetrahydroquinoline
CID 129313795
2-(4-Methylcyclohex-3-en-1-yl)sulfanyl-2,3-dihydropyridine
CID 141893657
(2E)-N-ethyl-3-(4-methylcyclohex-2-en-1-yl)sulfanylpenta-2,4-dien-1-imine;propane
CID 143703437
5-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-2,3-dihydropyridine
CID 157570867
(2E)-N-ethyl-3-(4-methylcyclohex-2-en-1-yl)sulfanylpenta-2,4-dien-1-imine
CID 143703438

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohex-3-en-1-ylmethylsulfanyl)-3-methyl-2,3-dihydropyridine?
The IUPAC name of 5-(cyclohex-3-en-1-ylmethylsulfanyl)-3-methyl-2,3-dihydropyridine (CID 91092083) is 5-(cyclohex-3-en-1-ylmethylsulfanyl)-3-methyl-2,3-dihydropyridine.
What is the SMILES notation for 5-(cyclohex-3-en-1-ylmethylsulfanyl)-3-methyl-2,3-dihydropyridine?
The canonical SMILES for 5-(cyclohex-3-en-1-ylmethylsulfanyl)-3-methyl-2,3-dihydropyridine is CC1C=C(SCC2CC=CCC2)C=NC1.
What is the InChIKey of 5-(cyclohex-3-en-1-ylmethylsulfanyl)-3-methyl-2,3-dihydropyridine?
The InChIKey is CJUUMTAMZOQSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-11-7-13(9-14-8-11)15-10-12-5-3-2-4-6-12/h2-3,7,9,11-12H,4-6,8,10H2,1H3.
What are the key properties of 5-(cyclohex-3-en-1-ylmethylsulfanyl)-3-methyl-2,3-dihydropyridine?
5-(cyclohex-3-en-1-ylmethylsulfanyl)-3-methyl-2,3-dihydropyridine has a molecular weight of 221.37 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohex-3-en-1-ylmethylsulfanyl)-3-methyl-2,3-dihydropyridine is sourced from PubChem (CID 91092083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).