4-[3-(bromomethyl)quinolin-2-yl]-2,3-dimethylthiomorpholine

C16H19BrN2S — CID 107085236

IUPAC4-[3-(bromomethyl)quinolin-2-yl]-2,3-dimethylthiomorpholine
SMILESCC1SCCN(c2nc3ccccc3cc2CBr)C1C
InChIInChI=1S/C16H19BrN2S/c1-11-12(2)20-8-7-19(11)16-14(10-17)9-13-5-3-4-6-15(13)18-16/h3-6,9,11-12H,7-8,10H2,1-2H3
InChIKeyGJBBXZHXBHWNBT-UHFFFAOYSA-N
MW351.31 g/mol
LogP4.46
Rot. Bonds2

About 4-[3-(bromomethyl)quinolin-2-yl]-2,3-dimethylthiomorpholine

4-[3-(bromomethyl)quinolin-2-yl]-2,3-dimethylthiomorpholine (PubChem CID 107085236) has the molecular formula C16H19BrN2S and a molecular weight of 351.31 g/mol. Its IUPAC name is 4-[3-(bromomethyl)quinolin-2-yl]-2,3-dimethylthiomorpholine.

Molecular Properties

Compound Name4-[3-(bromomethyl)quinolin-2-yl]-2,3-dimethylthiomorpholine
PubChem CID107085236
Molecular FormulaC16H19BrN2S
Molecular Weight351.31 g/mol
Exact Mass350.05
IUPAC Name4-[3-(bromomethyl)quinolin-2-yl]-2,3-dimethylthiomorpholine
SMILESCC1SCCN(c2nc3ccccc3cc2CBr)C1C
InChIInChI=1S/C16H19BrN2S/c1-11-12(2)20-8-7-19(11)16-14(10-17)9-13-5-3-4-6-15(13)18-16/h3-6,9,11-12H,7-8,10H2,1-2H3
InChIKeyGJBBXZHXBHWNBT-UHFFFAOYSA-N
XLogP4.46
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(bromomethyl)quinolin-2-yl]-2,3-dimethylthiomorpholine?
The IUPAC name of 4-[3-(bromomethyl)quinolin-2-yl]-2,3-dimethylthiomorpholine (CID 107085236) is 4-[3-(bromomethyl)quinolin-2-yl]-2,3-dimethylthiomorpholine.
What is the SMILES notation for 4-[3-(bromomethyl)quinolin-2-yl]-2,3-dimethylthiomorpholine?
The canonical SMILES for 4-[3-(bromomethyl)quinolin-2-yl]-2,3-dimethylthiomorpholine is CC1SCCN(c2nc3ccccc3cc2CBr)C1C.
What is the InChIKey of 4-[3-(bromomethyl)quinolin-2-yl]-2,3-dimethylthiomorpholine?
The InChIKey is GJBBXZHXBHWNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S/c1-11-12(2)20-8-7-19(11)16-14(10-17)9-13-5-3-4-6-15(13)18-16/h3-6,9,11-12H,7-8,10H2,1-2H3.
What are the key properties of 4-[3-(bromomethyl)quinolin-2-yl]-2,3-dimethylthiomorpholine?
4-[3-(bromomethyl)quinolin-2-yl]-2,3-dimethylthiomorpholine has a molecular weight of 351.31 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(bromomethyl)quinolin-2-yl]-2,3-dimethylthiomorpholine is sourced from PubChem (CID 107085236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).