methyl 2,2-dimethylthiomorpholine-3-carboxylate

C8H15NO2S — CID 22592885

IUPACmethyl 2,2-dimethylthiomorpholine-3-carboxylate
SMILESCOC(=O)C1NCCSC1(C)C
InChIInChI=1S/C8H15NO2S/c1-8(2)6(7(10)11-3)9-4-5-12-8/h6,9H,4-5H2,1-3H3
InChIKeyMVLQBKAFYAPKJY-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.64
Rot. Bonds1

About methyl 2,2-dimethylthiomorpholine-3-carboxylate

methyl 2,2-dimethylthiomorpholine-3-carboxylate (PubChem CID 22592885) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is methyl 2,2-dimethylthiomorpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethylthiomorpholine-3-carboxylate
PubChem CID22592885
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Namemethyl 2,2-dimethylthiomorpholine-3-carboxylate
SMILESCOC(=O)C1NCCSC1(C)C
InChIInChI=1S/C8H15NO2S/c1-8(2)6(7(10)11-3)9-4-5-12-8/h6,9H,4-5H2,1-3H3
InChIKeyMVLQBKAFYAPKJY-UHFFFAOYSA-N
XLogP0.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethylthiomorpholine-3-carboxylate?
The IUPAC name of methyl 2,2-dimethylthiomorpholine-3-carboxylate (CID 22592885) is methyl 2,2-dimethylthiomorpholine-3-carboxylate.
What is the SMILES notation for methyl 2,2-dimethylthiomorpholine-3-carboxylate?
The canonical SMILES for methyl 2,2-dimethylthiomorpholine-3-carboxylate is COC(=O)C1NCCSC1(C)C.
What is the InChIKey of methyl 2,2-dimethylthiomorpholine-3-carboxylate?
The InChIKey is MVLQBKAFYAPKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-8(2)6(7(10)11-3)9-4-5-12-8/h6,9H,4-5H2,1-3H3.
What are the key properties of methyl 2,2-dimethylthiomorpholine-3-carboxylate?
methyl 2,2-dimethylthiomorpholine-3-carboxylate has a molecular weight of 189.28 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethylthiomorpholine-3-carboxylate is sourced from PubChem (CID 22592885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).