ethane;4,6,6-trimethylthiomorpholine-3-carboxylic acid

C10H21NO2S — CID 144576573

IUPACethane;4,6,6-trimethylthiomorpholine-3-carboxylic acid
SMILESCC.CN1CC(C)(C)SCC1C(=O)O
InChIInChI=1S/C8H15NO2S.C2H6/c1-8(2)5-9(3)6(4-12-8)7(10)11;1-2/h6H,4-5H2,1-3H3,(H,10,11);1-2H3
InChIKeyKAGQPKFCRJORHL-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.92
Rot. Bonds1

About ethane;4,6,6-trimethylthiomorpholine-3-carboxylic acid

ethane;4,6,6-trimethylthiomorpholine-3-carboxylic acid (PubChem CID 144576573) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is ethane;4,6,6-trimethylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Nameethane;4,6,6-trimethylthiomorpholine-3-carboxylic acid
PubChem CID144576573
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Nameethane;4,6,6-trimethylthiomorpholine-3-carboxylic acid
SMILESCC.CN1CC(C)(C)SCC1C(=O)O
InChIInChI=1S/C8H15NO2S.C2H6/c1-8(2)5-9(3)6(4-12-8)7(10)11;1-2/h6H,4-5H2,1-3H3,(H,10,11);1-2H3
InChIKeyKAGQPKFCRJORHL-UHFFFAOYSA-N
XLogP1.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;4,6,6-trimethylthiomorpholine-3-carboxylic acid?
The IUPAC name of ethane;4,6,6-trimethylthiomorpholine-3-carboxylic acid (CID 144576573) is ethane;4,6,6-trimethylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for ethane;4,6,6-trimethylthiomorpholine-3-carboxylic acid?
The canonical SMILES for ethane;4,6,6-trimethylthiomorpholine-3-carboxylic acid is CC.CN1CC(C)(C)SCC1C(=O)O.
What is the InChIKey of ethane;4,6,6-trimethylthiomorpholine-3-carboxylic acid?
The InChIKey is KAGQPKFCRJORHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S.C2H6/c1-8(2)5-9(3)6(4-12-8)7(10)11;1-2/h6H,4-5H2,1-3H3,(H,10,11);1-2H3.
What are the key properties of ethane;4,6,6-trimethylthiomorpholine-3-carboxylic acid?
ethane;4,6,6-trimethylthiomorpholine-3-carboxylic acid has a molecular weight of 219.35 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4,6,6-trimethylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 144576573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).