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

C12H17BrN2S — CID 105368103

IUPAC4-(3-bromo-5-methyl-2-pyridinyl)-2,2-dimethylthiomorpholine
SMILESCc1cnc(N2CCSC(C)(C)C2)c(Br)c1
InChIInChI=1S/C12H17BrN2S/c1-9-6-10(13)11(14-7-9)15-4-5-16-12(2,3)8-15/h6-7H,4-5,8H2,1-3H3
InChIKeyMDPCSHCECGIQHA-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.48
Rot. Bonds1

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

4-(3-bromo-5-methyl-2-pyridinyl)-2,2-dimethylthiomorpholine (PubChem CID 105368103) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 4-(3-bromo-5-methyl-2-pyridinyl)-2,2-dimethylthiomorpholine.

Molecular Properties

Compound Name4-(3-bromo-5-methyl-2-pyridinyl)-2,2-dimethylthiomorpholine
PubChem CID105368103
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name4-(3-bromo-5-methyl-2-pyridinyl)-2,2-dimethylthiomorpholine
SMILESCc1cnc(N2CCSC(C)(C)C2)c(Br)c1
InChIInChI=1S/C12H17BrN2S/c1-9-6-10(13)11(14-7-9)15-4-5-16-12(2,3)8-15/h6-7H,4-5,8H2,1-3H3
InChIKeyMDPCSHCECGIQHA-UHFFFAOYSA-N
XLogP3.48
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-methyl-2-pyridinyl)-2,2-dimethylthiomorpholine?
The IUPAC name of 4-(3-bromo-5-methyl-2-pyridinyl)-2,2-dimethylthiomorpholine (CID 105368103) is 4-(3-bromo-5-methyl-2-pyridinyl)-2,2-dimethylthiomorpholine.
What is the SMILES notation for 4-(3-bromo-5-methyl-2-pyridinyl)-2,2-dimethylthiomorpholine?
The canonical SMILES for 4-(3-bromo-5-methyl-2-pyridinyl)-2,2-dimethylthiomorpholine is Cc1cnc(N2CCSC(C)(C)C2)c(Br)c1.
What is the InChIKey of 4-(3-bromo-5-methyl-2-pyridinyl)-2,2-dimethylthiomorpholine?
The InChIKey is MDPCSHCECGIQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-9-6-10(13)11(14-7-9)15-4-5-16-12(2,3)8-15/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 4-(3-bromo-5-methyl-2-pyridinyl)-2,2-dimethylthiomorpholine?
4-(3-bromo-5-methyl-2-pyridinyl)-2,2-dimethylthiomorpholine has a molecular weight of 301.25 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-methyl-2-pyridinyl)-2,2-dimethylthiomorpholine is sourced from PubChem (CID 105368103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).