4-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine

C12H17BrN2S — CID 115683590

IUPAC4-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine
SMILESCC1(C)CN(Cc2cncc(Br)c2)CCS1
InChIInChI=1S/C12H17BrN2S/c1-12(2)9-15(3-4-16-12)8-10-5-11(13)7-14-6-10/h5-7H,3-4,8-9H2,1-2H3
InChIKeyOJXBOQFOOFAVDA-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.17
Rot. Bonds2

About 4-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine

4-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine (PubChem CID 115683590) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 4-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine.

Molecular Properties

Compound Name4-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine
PubChem CID115683590
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name4-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine
SMILESCC1(C)CN(Cc2cncc(Br)c2)CCS1
InChIInChI=1S/C12H17BrN2S/c1-12(2)9-15(3-4-16-12)8-10-5-11(13)7-14-6-10/h5-7H,3-4,8-9H2,1-2H3
InChIKeyOJXBOQFOOFAVDA-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine?
The IUPAC name of 4-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine (CID 115683590) is 4-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine.
What is the SMILES notation for 4-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine?
The canonical SMILES for 4-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine is CC1(C)CN(Cc2cncc(Br)c2)CCS1.
What is the InChIKey of 4-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine?
The InChIKey is OJXBOQFOOFAVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-12(2)9-15(3-4-16-12)8-10-5-11(13)7-14-6-10/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of 4-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine?
4-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine has a molecular weight of 301.25 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine is sourced from PubChem (CID 115683590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).