4-[(3-methylsulfanylphenyl)methyl]-1-propyl-3,6-dihydro-2H-pyridine

C16H23NS — CID 126494328

IUPAC4-[(3-methylsulfanylphenyl)methyl]-1-propyl-3,6-dihydro-2H-pyridine
SMILESCCCN1CC=C(Cc2cccc(SC)c2)CC1
InChIInChI=1S/C16H23NS/c1-3-9-17-10-7-14(8-11-17)12-15-5-4-6-16(13-15)18-2/h4-7,13H,3,8-12H2,1-2H3
InChIKeyORYMDBASRHUXDO-UHFFFAOYSA-N
MW261.43 g/mol
LogP3.99
Rot. Bonds5

About 4-[(3-methylsulfanylphenyl)methyl]-1-propyl-3,6-dihydro-2H-pyridine

4-[(3-methylsulfanylphenyl)methyl]-1-propyl-3,6-dihydro-2H-pyridine (PubChem CID 126494328) has the molecular formula C16H23NS and a molecular weight of 261.43 g/mol. Its IUPAC name is 4-[(3-methylsulfanylphenyl)methyl]-1-propyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name4-[(3-methylsulfanylphenyl)methyl]-1-propyl-3,6-dihydro-2H-pyridine
PubChem CID126494328
Molecular FormulaC16H23NS
Molecular Weight261.43 g/mol
Exact Mass261.16
IUPAC Name4-[(3-methylsulfanylphenyl)methyl]-1-propyl-3,6-dihydro-2H-pyridine
SMILESCCCN1CC=C(Cc2cccc(SC)c2)CC1
InChIInChI=1S/C16H23NS/c1-3-9-17-10-7-14(8-11-17)12-15-5-4-6-16(13-15)18-2/h4-7,13H,3,8-12H2,1-2H3
InChIKeyORYMDBASRHUXDO-UHFFFAOYSA-N
XLogP3.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 53.99
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

lithium 4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-olate
CID 140768379
1-benzyl-3-methylsulfanylbenzene
CID 54461240
1-ethyl-3-methylsulfanylbenzene
CID 14944133
5-methylsulfanyl-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 3066252
4-benzyl-1-(3-phenoxypropyl)-3,6-dihydro-2H-pyridine
CID 97356007
3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine
CID 164557618
1-methyl-4-[1-[1-[(3-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine
CID 70740799
4-[(4-chlorophenyl)methyl]-1-methyl-3,6-dihydro-2H-pyridine
CID 14743013
1-[(3-methylphenyl)methyl]-N-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-4-carboxamide
CID 53051194
1-bromo-3-methylsulfanylbenzene;4-(3-methylsulfanylphenyl)-1-propylpiperidin-4-ol;1-propylpiperidin-4-one;hydrochloride
CID 158327338
4-[3-fluoro-2-(trifluoromethyl)phenyl]-1-propyl-3,6-dihydro-2H-pyridine
CID 67533000
3-(4-hydroxy-1-propylpiperidin-4-yl)-5-(3-methylsulfanylphenyl)-1-propylpiperidin-4-ol
CID 140893568

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylsulfanylphenyl)methyl]-1-propyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 4-[(3-methylsulfanylphenyl)methyl]-1-propyl-3,6-dihydro-2H-pyridine (CID 126494328) is 4-[(3-methylsulfanylphenyl)methyl]-1-propyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 4-[(3-methylsulfanylphenyl)methyl]-1-propyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 4-[(3-methylsulfanylphenyl)methyl]-1-propyl-3,6-dihydro-2H-pyridine is CCCN1CC=C(Cc2cccc(SC)c2)CC1.
What is the InChIKey of 4-[(3-methylsulfanylphenyl)methyl]-1-propyl-3,6-dihydro-2H-pyridine?
The InChIKey is ORYMDBASRHUXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NS/c1-3-9-17-10-7-14(8-11-17)12-15-5-4-6-16(13-15)18-2/h4-7,13H,3,8-12H2,1-2H3.
What are the key properties of 4-[(3-methylsulfanylphenyl)methyl]-1-propyl-3,6-dihydro-2H-pyridine?
4-[(3-methylsulfanylphenyl)methyl]-1-propyl-3,6-dihydro-2H-pyridine has a molecular weight of 261.43 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylsulfanylphenyl)methyl]-1-propyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 126494328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).