1-[2-(methylaminomethyl)morpholin-4-yl]-2-(thian-4-yl)ethanone

C13H24N2O2S — CID 83136169

IUPAC1-[2-(methylaminomethyl)morpholin-4-yl]-2-(thian-4-yl)ethanone
SMILESCNCC1CN(C(=O)CC2CCSCC2)CCO1
InChIInChI=1S/C13H24N2O2S/c1-14-9-12-10-15(4-5-17-12)13(16)8-11-2-6-18-7-3-11/h11-12,14H,2-10H2,1H3
InChIKeyQYCWUFFIQBTFHU-UHFFFAOYSA-N
MW272.41 g/mol
LogP0.97
Rot. Bonds4

About 1-[2-(methylaminomethyl)morpholin-4-yl]-2-(thian-4-yl)ethanone

1-[2-(methylaminomethyl)morpholin-4-yl]-2-(thian-4-yl)ethanone (PubChem CID 83136169) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 1-[2-(methylaminomethyl)morpholin-4-yl]-2-(thian-4-yl)ethanone.

Molecular Properties

Compound Name1-[2-(methylaminomethyl)morpholin-4-yl]-2-(thian-4-yl)ethanone
PubChem CID83136169
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name1-[2-(methylaminomethyl)morpholin-4-yl]-2-(thian-4-yl)ethanone
SMILESCNCC1CN(C(=O)CC2CCSCC2)CCO1
InChIInChI=1S/C13H24N2O2S/c1-14-9-12-10-15(4-5-17-12)13(16)8-11-2-6-18-7-3-11/h11-12,14H,2-10H2,1H3
InChIKeyQYCWUFFIQBTFHU-UHFFFAOYSA-N
XLogP0.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylaminomethyl)morpholin-4-yl]-2-(thian-4-yl)ethanone?
The IUPAC name of 1-[2-(methylaminomethyl)morpholin-4-yl]-2-(thian-4-yl)ethanone (CID 83136169) is 1-[2-(methylaminomethyl)morpholin-4-yl]-2-(thian-4-yl)ethanone.
What is the SMILES notation for 1-[2-(methylaminomethyl)morpholin-4-yl]-2-(thian-4-yl)ethanone?
The canonical SMILES for 1-[2-(methylaminomethyl)morpholin-4-yl]-2-(thian-4-yl)ethanone is CNCC1CN(C(=O)CC2CCSCC2)CCO1.
What is the InChIKey of 1-[2-(methylaminomethyl)morpholin-4-yl]-2-(thian-4-yl)ethanone?
The InChIKey is QYCWUFFIQBTFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-14-9-12-10-15(4-5-17-12)13(16)8-11-2-6-18-7-3-11/h11-12,14H,2-10H2,1H3.
What are the key properties of 1-[2-(methylaminomethyl)morpholin-4-yl]-2-(thian-4-yl)ethanone?
1-[2-(methylaminomethyl)morpholin-4-yl]-2-(thian-4-yl)ethanone has a molecular weight of 272.41 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylaminomethyl)morpholin-4-yl]-2-(thian-4-yl)ethanone is sourced from PubChem (CID 83136169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).