5-methyl-6-[2-[(3-methylphenyl)methylsulfanyl]phenyl]-2,3,4,5-tetrahydropyridine

C20H23NS — CID 143153104

IUPAC5-methyl-6-[2-[(3-methylphenyl)methylsulfanyl]phenyl]-2,3,4,5-tetrahydropyridine
SMILESCc1cccc(CSc2ccccc2C2=NCCCC2C)c1
InChIInChI=1S/C20H23NS/c1-15-7-5-9-17(13-15)14-22-19-11-4-3-10-18(19)20-16(2)8-6-12-21-20/h3-5,7,9-11,13,16H,6,8,12,14H2,1-2H3
InChIKeyKDYZGOOTHHRBOG-UHFFFAOYSA-N
MW309.48 g/mol
LogP5.51
Rot. Bonds4

About 5-methyl-6-[2-[(3-methylphenyl)methylsulfanyl]phenyl]-2,3,4,5-tetrahydropyridine

5-methyl-6-[2-[(3-methylphenyl)methylsulfanyl]phenyl]-2,3,4,5-tetrahydropyridine (PubChem CID 143153104) has the molecular formula C20H23NS and a molecular weight of 309.48 g/mol. Its IUPAC name is 5-methyl-6-[2-[(3-methylphenyl)methylsulfanyl]phenyl]-2,3,4,5-tetrahydropyridine.

Molecular Properties

Compound Name5-methyl-6-[2-[(3-methylphenyl)methylsulfanyl]phenyl]-2,3,4,5-tetrahydropyridine
PubChem CID143153104
Molecular FormulaC20H23NS
Molecular Weight309.48 g/mol
Exact Mass309.16
IUPAC Name5-methyl-6-[2-[(3-methylphenyl)methylsulfanyl]phenyl]-2,3,4,5-tetrahydropyridine
SMILESCc1cccc(CSc2ccccc2C2=NCCCC2C)c1
InChIInChI=1S/C20H23NS/c1-15-7-5-9-17(13-15)14-22-19-11-4-3-10-18(19)20-16(2)8-6-12-21-20/h3-5,7,9-11,13,16H,6,8,12,14H2,1-2H3
InChIKeyKDYZGOOTHHRBOG-UHFFFAOYSA-N
XLogP5.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.48
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[2-[(3-methylphenyl)methylsulfanyl]phenyl]-2,3,4,5-tetrahydropyridine?
The IUPAC name of 5-methyl-6-[2-[(3-methylphenyl)methylsulfanyl]phenyl]-2,3,4,5-tetrahydropyridine (CID 143153104) is 5-methyl-6-[2-[(3-methylphenyl)methylsulfanyl]phenyl]-2,3,4,5-tetrahydropyridine.
What is the SMILES notation for 5-methyl-6-[2-[(3-methylphenyl)methylsulfanyl]phenyl]-2,3,4,5-tetrahydropyridine?
The canonical SMILES for 5-methyl-6-[2-[(3-methylphenyl)methylsulfanyl]phenyl]-2,3,4,5-tetrahydropyridine is Cc1cccc(CSc2ccccc2C2=NCCCC2C)c1.
What is the InChIKey of 5-methyl-6-[2-[(3-methylphenyl)methylsulfanyl]phenyl]-2,3,4,5-tetrahydropyridine?
The InChIKey is KDYZGOOTHHRBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NS/c1-15-7-5-9-17(13-15)14-22-19-11-4-3-10-18(19)20-16(2)8-6-12-21-20/h3-5,7,9-11,13,16H,6,8,12,14H2,1-2H3.
What are the key properties of 5-methyl-6-[2-[(3-methylphenyl)methylsulfanyl]phenyl]-2,3,4,5-tetrahydropyridine?
5-methyl-6-[2-[(3-methylphenyl)methylsulfanyl]phenyl]-2,3,4,5-tetrahydropyridine has a molecular weight of 309.48 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[2-[(3-methylphenyl)methylsulfanyl]phenyl]-2,3,4,5-tetrahydropyridine is sourced from PubChem (CID 143153104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).