4-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]butanoic acid

C10H19NO2S — CID 124567316

IUPAC4-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]butanoic acid
SMILESC[C@H]1SCCN(CCCC(=O)O)[C@H]1C
InChIInChI=1S/C10H19NO2S/c1-8-9(2)14-7-6-11(8)5-3-4-10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)/t8-,9+/m0/s1
InChIKeyHZKIEGBFAXRMKI-DTWKUNHWSA-N
MW217.33 g/mol
LogP1.68
Rot. Bonds4

About 4-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]butanoic acid

4-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]butanoic acid (PubChem CID 124567316) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 4-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]butanoic acid
PubChem CID124567316
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name4-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]butanoic acid
SMILESC[C@H]1SCCN(CCCC(=O)O)[C@H]1C
InChIInChI=1S/C10H19NO2S/c1-8-9(2)14-7-6-11(8)5-3-4-10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)/t8-,9+/m0/s1
InChIKeyHZKIEGBFAXRMKI-DTWKUNHWSA-N
XLogP1.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]butanoic acid?
The IUPAC name of 4-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]butanoic acid (CID 124567316) is 4-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]butanoic acid.
What is the SMILES notation for 4-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]butanoic acid?
The canonical SMILES for 4-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]butanoic acid is C[C@H]1SCCN(CCCC(=O)O)[C@H]1C.
What is the InChIKey of 4-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]butanoic acid?
The InChIKey is HZKIEGBFAXRMKI-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-8-9(2)14-7-6-11(8)5-3-4-10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13)/t8-,9+/m0/s1.
What are the key properties of 4-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]butanoic acid?
4-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]butanoic acid has a molecular weight of 217.33 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S)-2,3-dimethylthiomorpholin-4-yl]butanoic acid is sourced from PubChem (CID 124567316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).