methyl (3R,5S)-5-methylthiomorpholine-3-carboxylate

C7H13NO2S — CID 12858816

IUPACmethyl (3R,5S)-5-methylthiomorpholine-3-carboxylate
SMILESCOC(=O)[C@@H]1CSC[C@H](C)N1
InChIInChI=1S/C7H13NO2S/c1-5-3-11-4-6(8-5)7(9)10-2/h5-6,8H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyDJIRIALYBGHFSB-WDSKDSINSA-N
MW175.25 g/mol
LogP0.25
Rot. Bonds1

About methyl (3R,5S)-5-methylthiomorpholine-3-carboxylate

methyl (3R,5S)-5-methylthiomorpholine-3-carboxylate (PubChem CID 12858816) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is methyl (3R,5S)-5-methylthiomorpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5S)-5-methylthiomorpholine-3-carboxylate
PubChem CID12858816
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Namemethyl (3R,5S)-5-methylthiomorpholine-3-carboxylate
SMILESCOC(=O)[C@@H]1CSC[C@H](C)N1
InChIInChI=1S/C7H13NO2S/c1-5-3-11-4-6(8-5)7(9)10-2/h5-6,8H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyDJIRIALYBGHFSB-WDSKDSINSA-N
XLogP0.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-tert-butylthiomorpholine-3-carboxylate
CID 65170978
methyl (2R,5R)-5-methylpyrrolidine-2-carboxylate
CID 45089980
methyl (2S,5R)-5-methylpyrrolidine-2-carboxylate;hydrochloride
CID 162341812
dimethyl (2S,4S)-1,3-thiazolidine-2,4-dicarboxylate
CID 28775163
dimethyl (2R,4S)-1,3-thiazolidine-2,4-dicarboxylate
CID 7010165
methyl 6-methylpiperidine-2-carboxylate
CID 13205605
methyl 5-(3-methoxyphenyl)thiomorpholine-3-carboxylate
CID 65171376
methyl (2S)-4-amino-6-methylpiperidine-2-carboxylate
CID 170364847
methyl 5-thiophen-2-ylthiomorpholine-3-carboxylate
CID 65171078
methyl (2R,4R)-2-tert-butyl-1,3-thiazolidine-4-carboxylate
CID 10921607
methyl (4R)-2-tert-butyl-1,3-thiazolidine-4-carboxylate
CID 11542981
methyl 5-oxo-1,4-thiazepane-3-carboxylate
CID 86246843

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-5-methylthiomorpholine-3-carboxylate?
The IUPAC name of methyl (3R,5S)-5-methylthiomorpholine-3-carboxylate (CID 12858816) is methyl (3R,5S)-5-methylthiomorpholine-3-carboxylate.
What is the SMILES notation for methyl (3R,5S)-5-methylthiomorpholine-3-carboxylate?
The canonical SMILES for methyl (3R,5S)-5-methylthiomorpholine-3-carboxylate is COC(=O)[C@@H]1CSC[C@H](C)N1.
What is the InChIKey of methyl (3R,5S)-5-methylthiomorpholine-3-carboxylate?
The InChIKey is DJIRIALYBGHFSB-WDSKDSINSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-5-3-11-4-6(8-5)7(9)10-2/h5-6,8H,3-4H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of methyl (3R,5S)-5-methylthiomorpholine-3-carboxylate?
methyl (3R,5S)-5-methylthiomorpholine-3-carboxylate has a molecular weight of 175.25 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-5-methylthiomorpholine-3-carboxylate is sourced from PubChem (CID 12858816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).