3-bromo-5-[(4-bromothiolan-3-yl)methyl]pyridine

C10H11Br2NS — CID 104810188

IUPAC3-bromo-5-[(4-bromothiolan-3-yl)methyl]pyridine
SMILESBrc1cncc(CC2CSCC2Br)c1
InChIInChI=1S/C10H11Br2NS/c11-9-2-7(3-13-4-9)1-8-5-14-6-10(8)12/h2-4,8,10H,1,5-6H2
InChIKeyXKVAIGONBYTJEQ-UHFFFAOYSA-N
MW337.08 g/mol
LogP3.51
Rot. Bonds2

About 3-bromo-5-[(4-bromothiolan-3-yl)methyl]pyridine

3-bromo-5-[(4-bromothiolan-3-yl)methyl]pyridine (PubChem CID 104810188) has the molecular formula C10H11Br2NS and a molecular weight of 337.08 g/mol. Its IUPAC name is 3-bromo-5-[(4-bromothiolan-3-yl)methyl]pyridine.

Molecular Properties

Compound Name3-bromo-5-[(4-bromothiolan-3-yl)methyl]pyridine
PubChem CID104810188
Molecular FormulaC10H11Br2NS
Molecular Weight337.08 g/mol
Exact Mass334.90
IUPAC Name3-bromo-5-[(4-bromothiolan-3-yl)methyl]pyridine
SMILESBrc1cncc(CC2CSCC2Br)c1
InChIInChI=1S/C10H11Br2NS/c11-9-2-7(3-13-4-9)1-8-5-14-6-10(8)12/h2-4,8,10H,1,5-6H2
InChIKeyXKVAIGONBYTJEQ-UHFFFAOYSA-N
XLogP3.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.08
LogP ≤ 53.51
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

2-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1H-inden-1-ol
CID 104810033
3-[(5-bromo-3-pyridinyl)methyl]-N-ethylcyclopentan-1-amine
CID 104811972
2-[(5-bromo-3-pyridinyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 104800079
3-bromo-5-(piperidin-3-ylmethyl)pyridine
CID 104811408
7-[(5-bromo-3-pyridinyl)methyl]-7-azabicyclo[2.2.1]heptane
CID 130956415
N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-ethylcyclohexyl]methyl]cyclopropanamine
CID 104813951
1-(5-bromo-3-pyridinyl)-2-methylpropan-2-amine
CID 104802807
3-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]pyridine
CID 104810123
2-(5-bromo-3-pyridinyl)-1-cycloheptylethanol
CID 104800221
3-bromo-5-[(3-methoxyazetidin-1-yl)methyl]pyridine
CID 130159726
N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-methylcyclohexyl]methyl]propan-1-amine
CID 104813926
1-(5-bromo-3-pyridinyl)-N-iodomethanamine
CID 91903017

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(4-bromothiolan-3-yl)methyl]pyridine?
The IUPAC name of 3-bromo-5-[(4-bromothiolan-3-yl)methyl]pyridine (CID 104810188) is 3-bromo-5-[(4-bromothiolan-3-yl)methyl]pyridine.
What is the SMILES notation for 3-bromo-5-[(4-bromothiolan-3-yl)methyl]pyridine?
The canonical SMILES for 3-bromo-5-[(4-bromothiolan-3-yl)methyl]pyridine is Brc1cncc(CC2CSCC2Br)c1.
What is the InChIKey of 3-bromo-5-[(4-bromothiolan-3-yl)methyl]pyridine?
The InChIKey is XKVAIGONBYTJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2NS/c11-9-2-7(3-13-4-9)1-8-5-14-6-10(8)12/h2-4,8,10H,1,5-6H2.
What are the key properties of 3-bromo-5-[(4-bromothiolan-3-yl)methyl]pyridine?
3-bromo-5-[(4-bromothiolan-3-yl)methyl]pyridine has a molecular weight of 337.08 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(4-bromothiolan-3-yl)methyl]pyridine is sourced from PubChem (CID 104810188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).