4-(2-methyl-2-piperazin-1-ylpropyl)-3-methylsulfonylthiomorpholine

C13H27N3O2S2 — CID 80550159

IUPAC4-(2-methyl-2-piperazin-1-ylpropyl)-3-methylsulfonylthiomorpholine
SMILESCC(C)(CN1CCSCC1S(C)(=O)=O)N1CCNCC1
InChIInChI=1S/C13H27N3O2S2/c1-13(2,16-6-4-14-5-7-16)11-15-8-9-19-10-12(15)20(3,17)18/h12,14H,4-11H2,1-3H3
InChIKeySAQIOEYUQLSGAV-UHFFFAOYSA-N
MW321.51 g/mol
LogP0.09
Rot. Bonds4

About 4-(2-methyl-2-piperazin-1-ylpropyl)-3-methylsulfonylthiomorpholine

4-(2-methyl-2-piperazin-1-ylpropyl)-3-methylsulfonylthiomorpholine (PubChem CID 80550159) has the molecular formula C13H27N3O2S2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 4-(2-methyl-2-piperazin-1-ylpropyl)-3-methylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-(2-methyl-2-piperazin-1-ylpropyl)-3-methylsulfonylthiomorpholine
PubChem CID80550159
Molecular FormulaC13H27N3O2S2
Molecular Weight321.51 g/mol
Exact Mass321.15
IUPAC Name4-(2-methyl-2-piperazin-1-ylpropyl)-3-methylsulfonylthiomorpholine
SMILESCC(C)(CN1CCSCC1S(C)(=O)=O)N1CCNCC1
InChIInChI=1S/C13H27N3O2S2/c1-13(2,16-6-4-14-5-7-16)11-15-8-9-19-10-12(15)20(3,17)18/h12,14H,4-11H2,1-3H3
InChIKeySAQIOEYUQLSGAV-UHFFFAOYSA-N
XLogP0.09
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-hydroxy-2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)propanoic acid
CID 66382213
2-methyl-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]butan-1-ol
CID 66381855
1-(3-methylsulfonylthiomorpholin-4-yl)-2-phenylpropan-2-ol
CID 66383197
3-methylsulfonyl-4-(thiomorpholin-3-ylmethyl)thiomorpholine
CID 82917213
3,3-dimethyl-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylbutan-2-amine
CID 66454113
4-[(2-methylpyrrolidin-3-yl)methyl]-3-methylsulfonylthiomorpholine
CID 79384352
4-(3-bromopropyl)-3-methylsulfonylthiomorpholine
CID 66383009
N-tert-butyl-4-(3-methylsulfonylthiomorpholin-4-yl)butan-1-amine
CID 66384183
3-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-2-amine
CID 66381906
4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3,3-trimethylbutan-2-amine
CID 66376796
1-(1,4-diazepan-1-yl)-2-(3-methylsulfonylthiomorpholin-4-yl)ethane-1,2-dione
CID 66381725
1-bromo-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol
CID 112561758

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-2-piperazin-1-ylpropyl)-3-methylsulfonylthiomorpholine?
The IUPAC name of 4-(2-methyl-2-piperazin-1-ylpropyl)-3-methylsulfonylthiomorpholine (CID 80550159) is 4-(2-methyl-2-piperazin-1-ylpropyl)-3-methylsulfonylthiomorpholine.
What is the SMILES notation for 4-(2-methyl-2-piperazin-1-ylpropyl)-3-methylsulfonylthiomorpholine?
The canonical SMILES for 4-(2-methyl-2-piperazin-1-ylpropyl)-3-methylsulfonylthiomorpholine is CC(C)(CN1CCSCC1S(C)(=O)=O)N1CCNCC1.
What is the InChIKey of 4-(2-methyl-2-piperazin-1-ylpropyl)-3-methylsulfonylthiomorpholine?
The InChIKey is SAQIOEYUQLSGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S2/c1-13(2,16-6-4-14-5-7-16)11-15-8-9-19-10-12(15)20(3,17)18/h12,14H,4-11H2,1-3H3.
What are the key properties of 4-(2-methyl-2-piperazin-1-ylpropyl)-3-methylsulfonylthiomorpholine?
4-(2-methyl-2-piperazin-1-ylpropyl)-3-methylsulfonylthiomorpholine has a molecular weight of 321.51 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-2-piperazin-1-ylpropyl)-3-methylsulfonylthiomorpholine is sourced from PubChem (CID 80550159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).