4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-methylthiomorpholine

C12H17BrN2S — CID 107083852

IUPAC4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-methylthiomorpholine
SMILESCc1cc(CBr)cnc1N1CCSCC1C
InChIInChI=1S/C12H17BrN2S/c1-9-5-11(6-13)7-14-12(9)15-3-4-16-8-10(15)2/h5,7,10H,3-4,6,8H2,1-2H3
InChIKeyDPQYUDMNEIFKTA-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.23
Rot. Bonds2

About 4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-methylthiomorpholine

4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-methylthiomorpholine (PubChem CID 107083852) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-methylthiomorpholine.

Molecular Properties

Compound Name4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-methylthiomorpholine
PubChem CID107083852
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-methylthiomorpholine
SMILESCc1cc(CBr)cnc1N1CCSCC1C
InChIInChI=1S/C12H17BrN2S/c1-9-5-11(6-13)7-14-12(9)15-3-4-16-8-10(15)2/h5,7,10H,3-4,6,8H2,1-2H3
InChIKeyDPQYUDMNEIFKTA-UHFFFAOYSA-N
XLogP3.23
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.23
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-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-methylthiomorpholine?
The IUPAC name of 4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-methylthiomorpholine (CID 107083852) is 4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-methylthiomorpholine.
What is the SMILES notation for 4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-methylthiomorpholine?
The canonical SMILES for 4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-methylthiomorpholine is Cc1cc(CBr)cnc1N1CCSCC1C.
What is the InChIKey of 4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-methylthiomorpholine?
The InChIKey is DPQYUDMNEIFKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-9-5-11(6-13)7-14-12(9)15-3-4-16-8-10(15)2/h5,7,10H,3-4,6,8H2,1-2H3.
What are the key properties of 4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-methylthiomorpholine?
4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-methylthiomorpholine has a molecular weight of 301.25 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-methylthiomorpholine is sourced from PubChem (CID 107083852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).