6-(3-methylsulfanylpropyl)-2,3-dihydropyridine

C9H15NS — CID 89244056

IUPAC6-(3-methylsulfanylpropyl)-2,3-dihydropyridine
SMILESCSCCCC1=NCCC=C1
InChIInChI=1S/C9H15NS/c1-11-8-4-6-9-5-2-3-7-10-9/h2,5H,3-4,6-8H2,1H3
InChIKeyFDYIISMUGLBDEU-UHFFFAOYSA-N
MW169.29 g/mol
LogP2.53
Rot. Bonds4

About 6-(3-methylsulfanylpropyl)-2,3-dihydropyridine

6-(3-methylsulfanylpropyl)-2,3-dihydropyridine (PubChem CID 89244056) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 6-(3-methylsulfanylpropyl)-2,3-dihydropyridine.

Molecular Properties

Compound Name6-(3-methylsulfanylpropyl)-2,3-dihydropyridine
PubChem CID89244056
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name6-(3-methylsulfanylpropyl)-2,3-dihydropyridine
SMILESCSCCCC1=NCCC=C1
InChIInChI=1S/C9H15NS/c1-11-8-4-6-9-5-2-3-7-10-9/h2,5H,3-4,6-8H2,1H3
InChIKeyFDYIISMUGLBDEU-UHFFFAOYSA-N
XLogP2.53
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylsulfanylpropyl)-2,3-dihydropyridine?
The IUPAC name of 6-(3-methylsulfanylpropyl)-2,3-dihydropyridine (CID 89244056) is 6-(3-methylsulfanylpropyl)-2,3-dihydropyridine.
What is the SMILES notation for 6-(3-methylsulfanylpropyl)-2,3-dihydropyridine?
The canonical SMILES for 6-(3-methylsulfanylpropyl)-2,3-dihydropyridine is CSCCCC1=NCCC=C1.
What is the InChIKey of 6-(3-methylsulfanylpropyl)-2,3-dihydropyridine?
The InChIKey is FDYIISMUGLBDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-11-8-4-6-9-5-2-3-7-10-9/h2,5H,3-4,6-8H2,1H3.
What are the key properties of 6-(3-methylsulfanylpropyl)-2,3-dihydropyridine?
6-(3-methylsulfanylpropyl)-2,3-dihydropyridine has a molecular weight of 169.29 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylsulfanylpropyl)-2,3-dihydropyridine is sourced from PubChem (CID 89244056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).