methyl 4-[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]sulfonylbutanoate

C11H21NO4S2 — CID 99636403

IUPACmethyl 4-[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCS[C@@H](C)[C@@H]1C
InChIInChI=1S/C11H21NO4S2/c1-9-10(2)17-7-6-12(9)18(14,15)8-4-5-11(13)16-3/h9-10H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyWRVPFBSDZSDSGG-UWVGGRQHSA-N
MW295.43 g/mol
LogP1.10
Rot. Bonds5

About methyl 4-[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]sulfonylbutanoate

methyl 4-[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]sulfonylbutanoate (PubChem CID 99636403) has the molecular formula C11H21NO4S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is methyl 4-[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]sulfonylbutanoate
PubChem CID99636403
Molecular FormulaC11H21NO4S2
Molecular Weight295.43 g/mol
Exact Mass295.09
IUPAC Namemethyl 4-[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCS[C@@H](C)[C@@H]1C
InChIInChI=1S/C11H21NO4S2/c1-9-10(2)17-7-6-12(9)18(14,15)8-4-5-11(13)16-3/h9-10H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyWRVPFBSDZSDSGG-UWVGGRQHSA-N
XLogP1.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]sulfonylbutanoate?
The IUPAC name of methyl 4-[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]sulfonylbutanoate (CID 99636403) is methyl 4-[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]sulfonylbutanoate.
What is the SMILES notation for methyl 4-[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]sulfonylbutanoate?
The canonical SMILES for methyl 4-[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]sulfonylbutanoate is COC(=O)CCCS(=O)(=O)N1CCS[C@@H](C)[C@@H]1C.
What is the InChIKey of methyl 4-[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]sulfonylbutanoate?
The InChIKey is WRVPFBSDZSDSGG-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H21NO4S2/c1-9-10(2)17-7-6-12(9)18(14,15)8-4-5-11(13)16-3/h9-10H,4-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of methyl 4-[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]sulfonylbutanoate?
methyl 4-[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]sulfonylbutanoate has a molecular weight of 295.43 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]sulfonylbutanoate is sourced from PubChem (CID 99636403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).