5-bromo-1-ethylsulfonyl-3,6-dihydro-2H-pyridine

C7H12BrNO2S — CID 130831976

IUPAC5-bromo-1-ethylsulfonyl-3,6-dihydro-2H-pyridine
SMILESCCS(=O)(=O)N1CCC=C(Br)C1
InChIInChI=1S/C7H12BrNO2S/c1-2-12(10,11)9-5-3-4-7(8)6-9/h4H,2-3,5-6H2,1H3
InChIKeyZVQOWZRDWOYGSB-UHFFFAOYSA-N
MW254.15 g/mol
LogP1.32
Rot. Bonds2

About 5-bromo-1-ethylsulfonyl-3,6-dihydro-2H-pyridine

5-bromo-1-ethylsulfonyl-3,6-dihydro-2H-pyridine (PubChem CID 130831976) has the molecular formula C7H12BrNO2S and a molecular weight of 254.15 g/mol. Its IUPAC name is 5-bromo-1-ethylsulfonyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name5-bromo-1-ethylsulfonyl-3,6-dihydro-2H-pyridine
PubChem CID130831976
Molecular FormulaC7H12BrNO2S
Molecular Weight254.15 g/mol
Exact Mass252.98
IUPAC Name5-bromo-1-ethylsulfonyl-3,6-dihydro-2H-pyridine
SMILESCCS(=O)(=O)N1CCC=C(Br)C1
InChIInChI=1S/C7H12BrNO2S/c1-2-12(10,11)9-5-3-4-7(8)6-9/h4H,2-3,5-6H2,1H3
InChIKeyZVQOWZRDWOYGSB-UHFFFAOYSA-N
XLogP1.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.15
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-ethylsulfonyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 5-bromo-1-ethylsulfonyl-3,6-dihydro-2H-pyridine (CID 130831976) is 5-bromo-1-ethylsulfonyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 5-bromo-1-ethylsulfonyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 5-bromo-1-ethylsulfonyl-3,6-dihydro-2H-pyridine is CCS(=O)(=O)N1CCC=C(Br)C1.
What is the InChIKey of 5-bromo-1-ethylsulfonyl-3,6-dihydro-2H-pyridine?
The InChIKey is ZVQOWZRDWOYGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO2S/c1-2-12(10,11)9-5-3-4-7(8)6-9/h4H,2-3,5-6H2,1H3.
What are the key properties of 5-bromo-1-ethylsulfonyl-3,6-dihydro-2H-pyridine?
5-bromo-1-ethylsulfonyl-3,6-dihydro-2H-pyridine has a molecular weight of 254.15 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-ethylsulfonyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 130831976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).