2-(5-bromo-2-pyridinyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine

C12H17BrN2S2 — CID 104803700

IUPAC2-(5-bromo-2-pyridinyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
SMILESCC1SCCSC1C(N)Cc1ccc(Br)cn1
InChIInChI=1S/C12H17BrN2S2/c1-8-12(17-5-4-16-8)11(14)6-10-3-2-9(13)7-15-10/h2-3,7-8,11-12H,4-6,14H2,1H3
InChIKeyVVDGZNHLTHXKIR-UHFFFAOYSA-N
MW333.32 g/mol
LogP2.95
Rot. Bonds3

About 2-(5-bromo-2-pyridinyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine

2-(5-bromo-2-pyridinyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine (PubChem CID 104803700) has the molecular formula C12H17BrN2S2 and a molecular weight of 333.32 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
PubChem CID104803700
Molecular FormulaC12H17BrN2S2
Molecular Weight333.32 g/mol
Exact Mass332.00
IUPAC Name2-(5-bromo-2-pyridinyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
SMILESCC1SCCSC1C(N)Cc1ccc(Br)cn1
InChIInChI=1S/C12H17BrN2S2/c1-8-12(17-5-4-16-8)11(14)6-10-3-2-9(13)7-15-10/h2-3,7-8,11-12H,4-6,14H2,1H3
InChIKeyVVDGZNHLTHXKIR-UHFFFAOYSA-N
XLogP2.95
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromo-2-pyridinyl)-1-(4-propan-2-ylcyclohexyl)ethanamine
CID 104802559
2-(5-bromo-2-pyridinyl)-1-(2-methylcyclopentyl)ethanamine
CID 107190834
2-(5-bromo-2-pyridinyl)-1-cyclohexylethanamine
CID 104801170
1-(3-methyl-1,4-dithian-2-yl)-2-phenylethanamine
CID 115386572
1-(3-methyl-1,4-dithian-2-yl)-2-(1,3-thiazol-2-yl)ethanamine
CID 115386560
2-(4-ethylphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115386577
[2-(5-bromo-2-pyridinyl)-1-(1,4-dithian-2-yl)ethyl]hydrazine
CID 105249250
[1-(3-methyl-1,4-dithian-2-yl)-2-pyridin-2-ylethyl]hydrazine
CID 105259452
5-bromo-2-(3-chloro-2-methylpropyl)pyridine
CID 104813254
2-(5-bromo-2-pyridinyl)-1-(1-methylcyclopentyl)ethanamine
CID 105036053
1-(5-bromo-2-pyridinyl)-5-methoxypentan-2-amine
CID 104802296
1-(1-adamantyl)-2-(5-bromo-2-pyridinyl)ethanol
CID 104800037

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine (CID 104803700) is 2-(5-bromo-2-pyridinyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine is CC1SCCSC1C(N)Cc1ccc(Br)cn1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine?
The InChIKey is VVDGZNHLTHXKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S2/c1-8-12(17-5-4-16-8)11(14)6-10-3-2-9(13)7-15-10/h2-3,7-8,11-12H,4-6,14H2,1H3.
What are the key properties of 2-(5-bromo-2-pyridinyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine?
2-(5-bromo-2-pyridinyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine has a molecular weight of 333.32 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine is sourced from PubChem (CID 104803700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).