3-bromo-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]pyridine

C11H15BrN2S — CID 130855842

IUPAC3-bromo-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]pyridine
SMILESCSCC1CCCN1c1ncccc1Br
InChIInChI=1S/C11H15BrN2S/c1-15-8-9-4-3-7-14(9)11-10(12)5-2-6-13-11/h2,5-6,9H,3-4,7-8H2,1H3
InChIKeyTYKUCRFLCCOHFW-UHFFFAOYSA-N
MW287.23 g/mol
LogP3.18
Rot. Bonds3

About 3-bromo-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]pyridine

3-bromo-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]pyridine (PubChem CID 130855842) has the molecular formula C11H15BrN2S and a molecular weight of 287.23 g/mol. Its IUPAC name is 3-bromo-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]pyridine.

Molecular Properties

Compound Name3-bromo-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]pyridine
PubChem CID130855842
Molecular FormulaC11H15BrN2S
Molecular Weight287.23 g/mol
Exact Mass286.01
IUPAC Name3-bromo-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]pyridine
SMILESCSCC1CCCN1c1ncccc1Br
InChIInChI=1S/C11H15BrN2S/c1-15-8-9-4-3-7-14(9)11-10(12)5-2-6-13-11/h2,5-6,9H,3-4,7-8H2,1H3
InChIKeyTYKUCRFLCCOHFW-UHFFFAOYSA-N
XLogP3.18
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]pyridine?
The IUPAC name of 3-bromo-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]pyridine (CID 130855842) is 3-bromo-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]pyridine.
What is the SMILES notation for 3-bromo-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]pyridine?
The canonical SMILES for 3-bromo-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]pyridine is CSCC1CCCN1c1ncccc1Br.
What is the InChIKey of 3-bromo-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]pyridine?
The InChIKey is TYKUCRFLCCOHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2S/c1-15-8-9-4-3-7-14(9)11-10(12)5-2-6-13-11/h2,5-6,9H,3-4,7-8H2,1H3.
What are the key properties of 3-bromo-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]pyridine?
3-bromo-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]pyridine has a molecular weight of 287.23 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]pyridine is sourced from PubChem (CID 130855842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).