tert-butyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate

C11H21NO2S — CID 12985820

IUPACtert-butyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1NCCSC1(C)C
InChIInChI=1S/C11H21NO2S/c1-10(2,3)14-9(13)8-11(4,5)15-7-6-12-8/h8,12H,6-7H2,1-5H3/t8-/m0/s1
InChIKeyIOMCQUXALFMUBK-QMMMGPOBSA-N
MW231.36 g/mol
LogP1.81
Rot. Bonds1

About tert-butyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate

tert-butyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate (PubChem CID 12985820) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is tert-butyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate
PubChem CID12985820
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Nametert-butyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1NCCSC1(C)C
InChIInChI=1S/C11H21NO2S/c1-10(2,3)14-9(13)8-11(4,5)15-7-6-12-8/h8,12H,6-7H2,1-5H3/t8-/m0/s1
InChIKeyIOMCQUXALFMUBK-QMMMGPOBSA-N
XLogP1.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate (CID 12985820) is tert-butyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1NCCSC1(C)C.
What is the InChIKey of tert-butyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate?
The InChIKey is IOMCQUXALFMUBK-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-10(2,3)14-9(13)8-11(4,5)15-7-6-12-8/h8,12H,6-7H2,1-5H3/t8-/m0/s1.
What are the key properties of tert-butyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate?
tert-butyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate has a molecular weight of 231.36 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-2,2-dimethylthiomorpholine-3-carboxylate is sourced from PubChem (CID 12985820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).