2-[2-bromo-2-(3-methylthiophen-2-yl)ethyl]-3-methylpyridine

C13H14BrNS — CID 66453124

IUPAC2-[2-bromo-2-(3-methylthiophen-2-yl)ethyl]-3-methylpyridine
SMILESCc1cccnc1CC(Br)c1sccc1C
InChIInChI=1S/C13H14BrNS/c1-9-4-3-6-15-12(9)8-11(14)13-10(2)5-7-16-13/h3-7,11H,8H2,1-2H3
InChIKeyVGDNOMXFSPWLTR-UHFFFAOYSA-N
MW296.23 g/mol
LogP4.44
Rot. Bonds3

About 2-[2-bromo-2-(3-methylthiophen-2-yl)ethyl]-3-methylpyridine

2-[2-bromo-2-(3-methylthiophen-2-yl)ethyl]-3-methylpyridine (PubChem CID 66453124) has the molecular formula C13H14BrNS and a molecular weight of 296.23 g/mol. Its IUPAC name is 2-[2-bromo-2-(3-methylthiophen-2-yl)ethyl]-3-methylpyridine.

Molecular Properties

Compound Name2-[2-bromo-2-(3-methylthiophen-2-yl)ethyl]-3-methylpyridine
PubChem CID66453124
Molecular FormulaC13H14BrNS
Molecular Weight296.23 g/mol
Exact Mass295.00
IUPAC Name2-[2-bromo-2-(3-methylthiophen-2-yl)ethyl]-3-methylpyridine
SMILESCc1cccnc1CC(Br)c1sccc1C
InChIInChI=1S/C13H14BrNS/c1-9-4-3-6-15-12(9)8-11(14)13-10(2)5-7-16-13/h3-7,11H,8H2,1-2H3
InChIKeyVGDNOMXFSPWLTR-UHFFFAOYSA-N
XLogP4.44
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methyl-2-pyridinyl)methyl]-1-(3-methylthiophen-2-yl)ethanamine
CID 63992103
2-[2-bromo-2-(3-methylthiophen-2-yl)ethyl]-1H-imidazole
CID 61098789
1-(3-ethylthiophen-2-yl)-2-(3-methyl-2-pyridinyl)ethanol
CID 79976328
2-[2-bromo-2-(4,5-dibromothiophen-2-yl)ethyl]-3-methylpyridine
CID 80538075
2-[2-bromo-2-(2,6-difluoro-3-methylphenyl)ethyl]-3-methylpyridine
CID 82819201
1-(3-methyl-2-pyridinyl)-N-[(3-methylthiophen-2-yl)methyl]methanamine
CID 63305626
2-[2-bromo-2-(2,4-difluorophenyl)ethyl]-3-methylpyridine
CID 66454197
2-[2-bromo-2-(2,3,4-trifluorophenyl)ethyl]-3-methylpyridine
CID 79755596
2-(2-bromo-2-naphthalen-2-ylethyl)-3-methylpyridine
CID 66453767
2-[2-bromo-2-(4-fluoro-3-methoxyphenyl)ethyl]-3-methylpyridine
CID 81284243
2-(2-bromo-5-methylhexyl)-3-methylpyridine
CID 66455289
2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-3-methylpyridine
CID 66453543

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(3-methylthiophen-2-yl)ethyl]-3-methylpyridine?
The IUPAC name of 2-[2-bromo-2-(3-methylthiophen-2-yl)ethyl]-3-methylpyridine (CID 66453124) is 2-[2-bromo-2-(3-methylthiophen-2-yl)ethyl]-3-methylpyridine.
What is the SMILES notation for 2-[2-bromo-2-(3-methylthiophen-2-yl)ethyl]-3-methylpyridine?
The canonical SMILES for 2-[2-bromo-2-(3-methylthiophen-2-yl)ethyl]-3-methylpyridine is Cc1cccnc1CC(Br)c1sccc1C.
What is the InChIKey of 2-[2-bromo-2-(3-methylthiophen-2-yl)ethyl]-3-methylpyridine?
The InChIKey is VGDNOMXFSPWLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNS/c1-9-4-3-6-15-12(9)8-11(14)13-10(2)5-7-16-13/h3-7,11H,8H2,1-2H3.
What are the key properties of 2-[2-bromo-2-(3-methylthiophen-2-yl)ethyl]-3-methylpyridine?
2-[2-bromo-2-(3-methylthiophen-2-yl)ethyl]-3-methylpyridine has a molecular weight of 296.23 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(3-methylthiophen-2-yl)ethyl]-3-methylpyridine is sourced from PubChem (CID 66453124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).