1-methylsulfonyl-6-phenylselanyl-3,4,4a,5-tetrahydro-2H-quinoline

C16H19NO2SSe — CID 163360895

IUPAC1-methylsulfonyl-6-phenylselanyl-3,4,4a,5-tetrahydro-2H-quinoline
SMILESCS(=O)(=O)N1CCCC2CC([Se]c3ccccc3)=CC=C21
InChIInChI=1S/C16H19NO2SSe/c1-20(18,19)17-11-5-6-13-12-15(9-10-16(13)17)21-14-7-3-2-4-8-14/h2-4,7-10,13H,5-6,11-12H2,1H3
InChIKeyXYTLZASGYBKCPI-UHFFFAOYSA-N
MW368.36 g/mol
LogP1.86
Rot. Bonds3

About 1-methylsulfonyl-6-phenylselanyl-3,4,4a,5-tetrahydro-2H-quinoline

1-methylsulfonyl-6-phenylselanyl-3,4,4a,5-tetrahydro-2H-quinoline (PubChem CID 163360895) has the molecular formula C16H19NO2SSe and a molecular weight of 368.36 g/mol. Its IUPAC name is 1-methylsulfonyl-6-phenylselanyl-3,4,4a,5-tetrahydro-2H-quinoline.

Molecular Properties

Compound Name1-methylsulfonyl-6-phenylselanyl-3,4,4a,5-tetrahydro-2H-quinoline
PubChem CID163360895
Molecular FormulaC16H19NO2SSe
Molecular Weight368.36 g/mol
Exact Mass369.03
IUPAC Name1-methylsulfonyl-6-phenylselanyl-3,4,4a,5-tetrahydro-2H-quinoline
SMILESCS(=O)(=O)N1CCCC2CC([Se]c3ccccc3)=CC=C21
InChIInChI=1S/C16H19NO2SSe/c1-20(18,19)17-11-5-6-13-12-15(9-10-16(13)17)21-14-7-3-2-4-8-14/h2-4,7-10,13H,5-6,11-12H2,1H3
InChIKeyXYTLZASGYBKCPI-UHFFFAOYSA-N
XLogP1.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-[(3R)-1-methylsulfonylpiperidin-3-yl]-6-phenoxypyrazine
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(3S)-3-(3-methylsulfonylphenyl)-1-phenylpiperidine
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N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)acetamide
CID 110603917
1-benzyl-6-ethoxy-3,4,4a,5-tetrahydro-2H-quinoline
CID 163498897
(3S)-1-[2-(benzenesulfonyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)piperidine
CID 96514152
1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane
CID 133286645
1-methylsulfonyl-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide
CID 17412915
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CID 86589093

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-6-phenylselanyl-3,4,4a,5-tetrahydro-2H-quinoline?
The IUPAC name of 1-methylsulfonyl-6-phenylselanyl-3,4,4a,5-tetrahydro-2H-quinoline (CID 163360895) is 1-methylsulfonyl-6-phenylselanyl-3,4,4a,5-tetrahydro-2H-quinoline.
What is the SMILES notation for 1-methylsulfonyl-6-phenylselanyl-3,4,4a,5-tetrahydro-2H-quinoline?
The canonical SMILES for 1-methylsulfonyl-6-phenylselanyl-3,4,4a,5-tetrahydro-2H-quinoline is CS(=O)(=O)N1CCCC2CC([Se]c3ccccc3)=CC=C21.
What is the InChIKey of 1-methylsulfonyl-6-phenylselanyl-3,4,4a,5-tetrahydro-2H-quinoline?
The InChIKey is XYTLZASGYBKCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2SSe/c1-20(18,19)17-11-5-6-13-12-15(9-10-16(13)17)21-14-7-3-2-4-8-14/h2-4,7-10,13H,5-6,11-12H2,1H3.
What are the key properties of 1-methylsulfonyl-6-phenylselanyl-3,4,4a,5-tetrahydro-2H-quinoline?
1-methylsulfonyl-6-phenylselanyl-3,4,4a,5-tetrahydro-2H-quinoline has a molecular weight of 368.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-6-phenylselanyl-3,4,4a,5-tetrahydro-2H-quinoline is sourced from PubChem (CID 163360895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).