4-benzylsulfanyl-5-ethyl-1-methyl-3,4-dihydro-2H-pyridine

C15H21NS — CID 12581462

IUPAC4-benzylsulfanyl-5-ethyl-1-methyl-3,4-dihydro-2H-pyridine
SMILESCCC1=CN(C)CCC1SCc1ccccc1
InChIInChI=1S/C15H21NS/c1-3-14-11-16(2)10-9-15(14)17-12-13-7-5-4-6-8-13/h4-8,11,15H,3,9-10,12H2,1-2H3
InChIKeyHSILEVJILPNBGZ-UHFFFAOYSA-N
MW247.41 g/mol
LogP3.92
Rot. Bonds4

About 4-benzylsulfanyl-5-ethyl-1-methyl-3,4-dihydro-2H-pyridine

4-benzylsulfanyl-5-ethyl-1-methyl-3,4-dihydro-2H-pyridine (PubChem CID 12581462) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 4-benzylsulfanyl-5-ethyl-1-methyl-3,4-dihydro-2H-pyridine.

Molecular Properties

Compound Name4-benzylsulfanyl-5-ethyl-1-methyl-3,4-dihydro-2H-pyridine
PubChem CID12581462
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name4-benzylsulfanyl-5-ethyl-1-methyl-3,4-dihydro-2H-pyridine
SMILESCCC1=CN(C)CCC1SCc1ccccc1
InChIInChI=1S/C15H21NS/c1-3-14-11-16(2)10-9-15(14)17-12-13-7-5-4-6-8-13/h4-8,11,15H,3,9-10,12H2,1-2H3
InChIKeyHSILEVJILPNBGZ-UHFFFAOYSA-N
XLogP3.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-5-ethyl-1-methyl-3,4-dihydro-2H-pyridine?
The IUPAC name of 4-benzylsulfanyl-5-ethyl-1-methyl-3,4-dihydro-2H-pyridine (CID 12581462) is 4-benzylsulfanyl-5-ethyl-1-methyl-3,4-dihydro-2H-pyridine.
What is the SMILES notation for 4-benzylsulfanyl-5-ethyl-1-methyl-3,4-dihydro-2H-pyridine?
The canonical SMILES for 4-benzylsulfanyl-5-ethyl-1-methyl-3,4-dihydro-2H-pyridine is CCC1=CN(C)CCC1SCc1ccccc1.
What is the InChIKey of 4-benzylsulfanyl-5-ethyl-1-methyl-3,4-dihydro-2H-pyridine?
The InChIKey is HSILEVJILPNBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-3-14-11-16(2)10-9-15(14)17-12-13-7-5-4-6-8-13/h4-8,11,15H,3,9-10,12H2,1-2H3.
What are the key properties of 4-benzylsulfanyl-5-ethyl-1-methyl-3,4-dihydro-2H-pyridine?
4-benzylsulfanyl-5-ethyl-1-methyl-3,4-dihydro-2H-pyridine has a molecular weight of 247.41 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-5-ethyl-1-methyl-3,4-dihydro-2H-pyridine is sourced from PubChem (CID 12581462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).