3-bromo-4-methyl-6-methylsulfonyl-1,2,3,6-tetrahydropyridine

C7H12BrNO2S — CID 123703211

IUPAC3-bromo-4-methyl-6-methylsulfonyl-1,2,3,6-tetrahydropyridine
SMILESCC1=CC(S(C)(=O)=O)NCC1Br
InChIInChI=1S/C7H12BrNO2S/c1-5-3-7(12(2,10)11)9-4-6(5)8/h3,6-7,9H,4H2,1-2H3
InChIKeyGEWWLQGAJITLCO-UHFFFAOYSA-N
MW254.15 g/mol
LogP0.67
Rot. Bonds1

About 3-bromo-4-methyl-6-methylsulfonyl-1,2,3,6-tetrahydropyridine

3-bromo-4-methyl-6-methylsulfonyl-1,2,3,6-tetrahydropyridine (PubChem CID 123703211) has the molecular formula C7H12BrNO2S and a molecular weight of 254.15 g/mol. Its IUPAC name is 3-bromo-4-methyl-6-methylsulfonyl-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name3-bromo-4-methyl-6-methylsulfonyl-1,2,3,6-tetrahydropyridine
PubChem CID123703211
Molecular FormulaC7H12BrNO2S
Molecular Weight254.15 g/mol
Exact Mass252.98
IUPAC Name3-bromo-4-methyl-6-methylsulfonyl-1,2,3,6-tetrahydropyridine
SMILESCC1=CC(S(C)(=O)=O)NCC1Br
InChIInChI=1S/C7H12BrNO2S/c1-5-3-7(12(2,10)11)9-4-6(5)8/h3,6-7,9H,4H2,1-2H3
InChIKeyGEWWLQGAJITLCO-UHFFFAOYSA-N
XLogP0.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.15
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Methylsulfonylmethyl)-1,2,3,6-tetrahydropyridine
CID 117125451
3-Bromo-4-methyl-6-methylsulfanyl-1,2,3,6-tetrahydropyridine
CID 123559515

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-6-methylsulfonyl-1,2,3,6-tetrahydropyridine?
The IUPAC name of 3-bromo-4-methyl-6-methylsulfonyl-1,2,3,6-tetrahydropyridine (CID 123703211) is 3-bromo-4-methyl-6-methylsulfonyl-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 3-bromo-4-methyl-6-methylsulfonyl-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 3-bromo-4-methyl-6-methylsulfonyl-1,2,3,6-tetrahydropyridine is CC1=CC(S(C)(=O)=O)NCC1Br.
What is the InChIKey of 3-bromo-4-methyl-6-methylsulfonyl-1,2,3,6-tetrahydropyridine?
The InChIKey is GEWWLQGAJITLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO2S/c1-5-3-7(12(2,10)11)9-4-6(5)8/h3,6-7,9H,4H2,1-2H3.
What are the key properties of 3-bromo-4-methyl-6-methylsulfonyl-1,2,3,6-tetrahydropyridine?
3-bromo-4-methyl-6-methylsulfonyl-1,2,3,6-tetrahydropyridine has a molecular weight of 254.15 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-6-methylsulfonyl-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 123703211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).