tert-butyl 3,3-dimethylthiomorpholine-4-carboxylate

C11H21NO2S — CID 67034878

IUPACtert-butyl 3,3-dimethylthiomorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSCC1(C)C
InChIInChI=1S/C11H21NO2S/c1-10(2,3)14-9(13)12-6-7-15-8-11(12,4)5/h6-8H2,1-5H3
InChIKeyAFPHGROPWXSXKJ-UHFFFAOYSA-N
MW231.36 g/mol
LogP2.75
Rot. Bonds

About tert-butyl 3,3-dimethylthiomorpholine-4-carboxylate

tert-butyl 3,3-dimethylthiomorpholine-4-carboxylate (PubChem CID 67034878) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is tert-butyl 3,3-dimethylthiomorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-dimethylthiomorpholine-4-carboxylate
PubChem CID67034878
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Nametert-butyl 3,3-dimethylthiomorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSCC1(C)C
InChIInChI=1S/C11H21NO2S/c1-10(2,3)14-9(13)12-6-7-15-8-11(12,4)5/h6-8H2,1-5H3
InChIKeyAFPHGROPWXSXKJ-UHFFFAOYSA-N
XLogP2.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,3-dimethylthiomorpholin-4-yl)-2-hydroxyethanone
CID 130688632
tert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate
CID 166609732
tert-butyl 2,2-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71607196
4-hydroxy-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 155893424
4-methoxy-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 155893247
tert-butyl 3,3-dimethyl-1,1-dioxo-1,4-thiazinane-4-carboxylate;5,5-dimethylthiomorpholin-3-one
CID 161465916
ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
tert-butyl (2R)-2-amino-2-methylpyrrolidine-1-carboxylate
CID 154191796
tert-butyl 2-ethenyl-2-methylpiperidine-1-carboxylate
CID 166068808
tert-butyl 3-hydroxy-7,7-dimethyl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 164648021
tert-butyl 2-bromo-7,7-dimethyl-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylate
CID 122430465
tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dimethylthiomorpholine-4-carboxylate?
The IUPAC name of tert-butyl 3,3-dimethylthiomorpholine-4-carboxylate (CID 67034878) is tert-butyl 3,3-dimethylthiomorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3,3-dimethylthiomorpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3,3-dimethylthiomorpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCSCC1(C)C.
What is the InChIKey of tert-butyl 3,3-dimethylthiomorpholine-4-carboxylate?
The InChIKey is AFPHGROPWXSXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-10(2,3)14-9(13)12-6-7-15-8-11(12,4)5/h6-8H2,1-5H3.
What are the key properties of tert-butyl 3,3-dimethylthiomorpholine-4-carboxylate?
tert-butyl 3,3-dimethylthiomorpholine-4-carboxylate has a molecular weight of 231.36 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dimethylthiomorpholine-4-carboxylate is sourced from PubChem (CID 67034878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).