3-[(3S)-5-oxothiomorpholin-3-yl]propanoic acid

C7H11NO3S — CID 162745557

IUPAC3-[(3S)-5-oxothiomorpholin-3-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CSCC(=O)N1
InChIInChI=1S/C7H11NO3S/c9-6-4-12-3-5(8-6)1-2-7(10)11/h5H,1-4H2,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKeyXSBYYPPDEFBDPO-YFKPBYRVSA-N
MW189.24 g/mol
LogP0.08
Rot. Bonds3

About 3-[(3S)-5-oxothiomorpholin-3-yl]propanoic acid

3-[(3S)-5-oxothiomorpholin-3-yl]propanoic acid (PubChem CID 162745557) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 3-[(3S)-5-oxothiomorpholin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-5-oxothiomorpholin-3-yl]propanoic acid
PubChem CID162745557
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name3-[(3S)-5-oxothiomorpholin-3-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CSCC(=O)N1
InChIInChI=1S/C7H11NO3S/c9-6-4-12-3-5(8-6)1-2-7(10)11/h5H,1-4H2,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKeyXSBYYPPDEFBDPO-YFKPBYRVSA-N
XLogP0.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-oxothiomorpholine-3-carboxylic acid
CID 3556697
3-(thian-4-yl)propanoic acid
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CID 42609247
3-[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]propanoic acid
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CID 169441260
3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid
CID 18679127
3-(azepan-2-yl)propanoic acid
CID 69475849
(5S)-5-(3-oxobutyl)pyrrolidin-2-one
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5-cyclobutylthiomorpholin-3-one
CID 105434903
2-[(2S)-4-oxoazetidin-2-yl]acetic acid
CID 12795461
3-[(2R)-4-methyl-3,6-dioxopiperazin-2-yl]propanoic acid
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N-benzyl-N-methyl-5-oxothiomorpholine-3-carboxamide
CID 110695444

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-5-oxothiomorpholin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-5-oxothiomorpholin-3-yl]propanoic acid (CID 162745557) is 3-[(3S)-5-oxothiomorpholin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-5-oxothiomorpholin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-5-oxothiomorpholin-3-yl]propanoic acid is O=C(O)CC[C@H]1CSCC(=O)N1.
What is the InChIKey of 3-[(3S)-5-oxothiomorpholin-3-yl]propanoic acid?
The InChIKey is XSBYYPPDEFBDPO-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO3S/c9-6-4-12-3-5(8-6)1-2-7(10)11/h5H,1-4H2,(H,8,9)(H,10,11)/t5-/m0/s1.
What are the key properties of 3-[(3S)-5-oxothiomorpholin-3-yl]propanoic acid?
3-[(3S)-5-oxothiomorpholin-3-yl]propanoic acid has a molecular weight of 189.24 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-5-oxothiomorpholin-3-yl]propanoic acid is sourced from PubChem (CID 162745557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).