1-(2,6-dimethylthiomorpholin-4-yl)-4-methoxy-4-methylpentan-3-ol

C13H27NO2S — CID 114229256

IUPAC1-(2,6-dimethylthiomorpholin-4-yl)-4-methoxy-4-methylpentan-3-ol
SMILESCOC(C)(C)C(O)CCN1CC(C)SC(C)C1
InChIInChI=1S/C13H27NO2S/c1-10-8-14(9-11(2)17-10)7-6-12(15)13(3,4)16-5/h10-12,15H,6-9H2,1-5H3
InChIKeyZTGBXIJTPGNLHJ-UHFFFAOYSA-N
MW261.43 g/mol
LogP1.99
Rot. Bonds5

About 1-(2,6-dimethylthiomorpholin-4-yl)-4-methoxy-4-methylpentan-3-ol

1-(2,6-dimethylthiomorpholin-4-yl)-4-methoxy-4-methylpentan-3-ol (PubChem CID 114229256) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is 1-(2,6-dimethylthiomorpholin-4-yl)-4-methoxy-4-methylpentan-3-ol.

Molecular Properties

Compound Name1-(2,6-dimethylthiomorpholin-4-yl)-4-methoxy-4-methylpentan-3-ol
PubChem CID114229256
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Name1-(2,6-dimethylthiomorpholin-4-yl)-4-methoxy-4-methylpentan-3-ol
SMILESCOC(C)(C)C(O)CCN1CC(C)SC(C)C1
InChIInChI=1S/C13H27NO2S/c1-10-8-14(9-11(2)17-10)7-6-12(15)13(3,4)16-5/h10-12,15H,6-9H2,1-5H3
InChIKeyZTGBXIJTPGNLHJ-UHFFFAOYSA-N
XLogP1.99
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylthiomorpholin-4-yl)-4-methoxy-4-methylpentan-3-ol?
The IUPAC name of 1-(2,6-dimethylthiomorpholin-4-yl)-4-methoxy-4-methylpentan-3-ol (CID 114229256) is 1-(2,6-dimethylthiomorpholin-4-yl)-4-methoxy-4-methylpentan-3-ol.
What is the SMILES notation for 1-(2,6-dimethylthiomorpholin-4-yl)-4-methoxy-4-methylpentan-3-ol?
The canonical SMILES for 1-(2,6-dimethylthiomorpholin-4-yl)-4-methoxy-4-methylpentan-3-ol is COC(C)(C)C(O)CCN1CC(C)SC(C)C1.
What is the InChIKey of 1-(2,6-dimethylthiomorpholin-4-yl)-4-methoxy-4-methylpentan-3-ol?
The InChIKey is ZTGBXIJTPGNLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-10-8-14(9-11(2)17-10)7-6-12(15)13(3,4)16-5/h10-12,15H,6-9H2,1-5H3.
What are the key properties of 1-(2,6-dimethylthiomorpholin-4-yl)-4-methoxy-4-methylpentan-3-ol?
1-(2,6-dimethylthiomorpholin-4-yl)-4-methoxy-4-methylpentan-3-ol has a molecular weight of 261.43 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylthiomorpholin-4-yl)-4-methoxy-4-methylpentan-3-ol is sourced from PubChem (CID 114229256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).