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

C7H12BrNS — CID 123559515

IUPAC3-bromo-4-methyl-6-methylsulfanyl-1,2,3,6-tetrahydropyridine
SMILESCSC1C=C(C)C(Br)CN1
InChIInChI=1S/C7H12BrNS/c1-5-3-7(10-2)9-4-6(5)8/h3,6-7,9H,4H2,1-2H3
InChIKeyXSRXZCIRCSGOAF-UHFFFAOYSA-N
MW222.15 g/mol
LogP1.99
Rot. Bonds1

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

3-bromo-4-methyl-6-methylsulfanyl-1,2,3,6-tetrahydropyridine (PubChem CID 123559515) has the molecular formula C7H12BrNS and a molecular weight of 222.15 g/mol. Its IUPAC name is 3-bromo-4-methyl-6-methylsulfanyl-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name3-bromo-4-methyl-6-methylsulfanyl-1,2,3,6-tetrahydropyridine
PubChem CID123559515
Molecular FormulaC7H12BrNS
Molecular Weight222.15 g/mol
Exact Mass220.99
IUPAC Name3-bromo-4-methyl-6-methylsulfanyl-1,2,3,6-tetrahydropyridine
SMILESCSC1C=C(C)C(Br)CN1
InChIInChI=1S/C7H12BrNS/c1-5-3-7(10-2)9-4-6(5)8/h3,6-7,9H,4H2,1-2H3
InChIKeyXSRXZCIRCSGOAF-UHFFFAOYSA-N
XLogP1.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.15
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-4-methyl-6-methylsulfanyl-1,2,3,6-tetrahydropyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Bromo-4-methyl-6-methylsulfonyl-1,2,3,6-tetrahydropyridine
CID 123703211

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-6-methylsulfanyl-1,2,3,6-tetrahydropyridine?
The IUPAC name of 3-bromo-4-methyl-6-methylsulfanyl-1,2,3,6-tetrahydropyridine (CID 123559515) is 3-bromo-4-methyl-6-methylsulfanyl-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 3-bromo-4-methyl-6-methylsulfanyl-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 3-bromo-4-methyl-6-methylsulfanyl-1,2,3,6-tetrahydropyridine is CSC1C=C(C)C(Br)CN1.
What is the InChIKey of 3-bromo-4-methyl-6-methylsulfanyl-1,2,3,6-tetrahydropyridine?
The InChIKey is XSRXZCIRCSGOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNS/c1-5-3-7(10-2)9-4-6(5)8/h3,6-7,9H,4H2,1-2H3.
What are the key properties of 3-bromo-4-methyl-6-methylsulfanyl-1,2,3,6-tetrahydropyridine?
3-bromo-4-methyl-6-methylsulfanyl-1,2,3,6-tetrahydropyridine has a molecular weight of 222.15 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-6-methylsulfanyl-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 123559515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).