4-(3-methylsulfonylphenyl)-1,2,3,6-tetrahydropyridine

C12H15NO2S — CID 22397844

IUPAC4-(3-methylsulfonylphenyl)-1,2,3,6-tetrahydropyridine
SMILESCS(=O)(=O)c1cccc(C2=CCNCC2)c1
InChIInChI=1S/C12H15NO2S/c1-16(14,15)12-4-2-3-11(9-12)10-5-7-13-8-6-10/h2-5,9,13H,6-8H2,1H3
InChIKeyJTQJRJLDKOSNJF-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.47
Rot. Bonds2

About 4-(3-methylsulfonylphenyl)-1,2,3,6-tetrahydropyridine

4-(3-methylsulfonylphenyl)-1,2,3,6-tetrahydropyridine (PubChem CID 22397844) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 4-(3-methylsulfonylphenyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(3-methylsulfonylphenyl)-1,2,3,6-tetrahydropyridine
PubChem CID22397844
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name4-(3-methylsulfonylphenyl)-1,2,3,6-tetrahydropyridine
SMILESCS(=O)(=O)c1cccc(C2=CCNCC2)c1
InChIInChI=1S/C12H15NO2S/c1-16(14,15)12-4-2-3-11(9-12)10-5-7-13-8-6-10/h2-5,9,13H,6-8H2,1H3
InChIKeyJTQJRJLDKOSNJF-UHFFFAOYSA-N
XLogP1.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl]phosphane
CID 145237067
N,N-dimethyl-3-(1,2,3,6-tetrahydropyridin-4-yl)aniline;hydrochloride
CID 82027061
4-(3-methoxyphenyl)-1,2,3,6-tetrahydropyridine;hydrochloride
CID 21289058
2-(2-fluoro-4-methylsulfonylphenyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzoxazole
CID 71090224
1,3-bis[4-(4-methylsulfonylphenyl)cyclopenta-1,3-dien-1-yl]benzene
CID 158321253
5-(3-methoxyphenyl)-2,3,4,7-tetrahydro-1H-azepine
CID 71262155
4-[(3-methylsulfonylphenyl)methyl]piperidine
CID 84804489
N-(3,5-difluorophenyl)-4-(1,2,3,6-tetrahydropyridin-4-yl)benzenesulfonamide
CID 141437580
7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline
CID 23336575
1,2-difluoro-4-(3-methylsulfonylphenyl)benzene
CID 57118843
4-[8-(1,2,3,6-tetrahydropyridin-4-yl)dibenzothiophen-2-yl]-1,2,3,6-tetrahydropyridine
CID 59268455
4-(3-methylsulfonylphenyl)pyridine;hydrochloride
CID 170341986

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylphenyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(3-methylsulfonylphenyl)-1,2,3,6-tetrahydropyridine (CID 22397844) is 4-(3-methylsulfonylphenyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(3-methylsulfonylphenyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(3-methylsulfonylphenyl)-1,2,3,6-tetrahydropyridine is CS(=O)(=O)c1cccc(C2=CCNCC2)c1.
What is the InChIKey of 4-(3-methylsulfonylphenyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is JTQJRJLDKOSNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-16(14,15)12-4-2-3-11(9-12)10-5-7-13-8-6-10/h2-5,9,13H,6-8H2,1H3.
What are the key properties of 4-(3-methylsulfonylphenyl)-1,2,3,6-tetrahydropyridine?
4-(3-methylsulfonylphenyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 237.32 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylphenyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 22397844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).