3-O-ethyl 5-O-methyl (3S,5R)-thiomorpholine-3,5-dicarboxylate

C9H15NO4S — CID 6712000

IUPAC3-O-ethyl 5-O-methyl (3S,5R)-thiomorpholine-3,5-dicarboxylate
SMILESCCOC(=O)[C@H]1CSC[C@@H](C(=O)OC)N1
InChIInChI=1S/C9H15NO4S/c1-3-14-9(12)7-5-15-4-6(10-7)8(11)13-2/h6-7,10H,3-5H2,1-2H3/t6-,7+/m0/s1
InChIKeyBCTZIPOTCYFCKC-NKWVEPMBSA-N
MW233.29 g/mol
LogP-0.20
Rot. Bonds3

About 3-O-ethyl 5-O-methyl (3S,5R)-thiomorpholine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl (3S,5R)-thiomorpholine-3,5-dicarboxylate (PubChem CID 6712000) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl (3S,5R)-thiomorpholine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl (3S,5R)-thiomorpholine-3,5-dicarboxylate
PubChem CID6712000
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name3-O-ethyl 5-O-methyl (3S,5R)-thiomorpholine-3,5-dicarboxylate
SMILESCCOC(=O)[C@H]1CSC[C@@H](C(=O)OC)N1
InChIInChI=1S/C9H15NO4S/c1-3-14-9(12)7-5-15-4-6(10-7)8(11)13-2/h6-7,10H,3-5H2,1-2H3/t6-,7+/m0/s1
InChIKeyBCTZIPOTCYFCKC-NKWVEPMBSA-N
XLogP-0.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl (3S,5R)-thiomorpholine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl (3S,5R)-thiomorpholine-3,5-dicarboxylate (CID 6712000) is 3-O-ethyl 5-O-methyl (3S,5R)-thiomorpholine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl (3S,5R)-thiomorpholine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl (3S,5R)-thiomorpholine-3,5-dicarboxylate is CCOC(=O)[C@H]1CSC[C@@H](C(=O)OC)N1.
What is the InChIKey of 3-O-ethyl 5-O-methyl (3S,5R)-thiomorpholine-3,5-dicarboxylate?
The InChIKey is BCTZIPOTCYFCKC-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-3-14-9(12)7-5-15-4-6(10-7)8(11)13-2/h6-7,10H,3-5H2,1-2H3/t6-,7+/m0/s1.
What are the key properties of 3-O-ethyl 5-O-methyl (3S,5R)-thiomorpholine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl (3S,5R)-thiomorpholine-3,5-dicarboxylate has a molecular weight of 233.29 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl (3S,5R)-thiomorpholine-3,5-dicarboxylate is sourced from PubChem (CID 6712000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).