4-(4-bromophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine

C12H14BrNO2S — CID 58111158

IUPAC4-(4-bromophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine
SMILESCS(=O)(=O)N1CC=C(c2ccc(Br)cc2)CC1
InChIInChI=1S/C12H14BrNO2S/c1-17(15,16)14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-6H,7-9H2,1H3
InChIKeyZODYQQGJUCFJAK-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.50
Rot. Bonds2

About 4-(4-bromophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine

4-(4-bromophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine (PubChem CID 58111158) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name4-(4-bromophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine
PubChem CID58111158
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name4-(4-bromophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine
SMILESCS(=O)(=O)N1CC=C(c2ccc(Br)cc2)CC1
InChIInChI=1S/C12H14BrNO2S/c1-17(15,16)14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-6H,7-9H2,1H3
InChIKeyZODYQQGJUCFJAK-UHFFFAOYSA-N
XLogP2.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 4-(4-bromophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine (CID 58111158) is 4-(4-bromophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 4-(4-bromophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 4-(4-bromophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine is CS(=O)(=O)N1CC=C(c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-(4-bromophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
The InChIKey is ZODYQQGJUCFJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c1-17(15,16)14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-6H,7-9H2,1H3.
What are the key properties of 4-(4-bromophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
4-(4-bromophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine has a molecular weight of 316.22 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 58111158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).