3,3-dihydroxythiomorpholine-4-carboxylic acid

C5H9NO4S — CID 66980846

IUPAC3,3-dihydroxythiomorpholine-4-carboxylic acid
SMILESO=C(O)N1CCSCC1(O)O
InChIInChI=1S/C5H9NO4S/c7-4(8)6-1-2-11-3-5(6,9)10/h9-10H,1-3H2,(H,7,8)
InChIKeyMURNKVOZRIQVNI-UHFFFAOYSA-N
MW179.20 g/mol
LogP-0.65
Rot. Bonds

About 3,3-dihydroxythiomorpholine-4-carboxylic acid

3,3-dihydroxythiomorpholine-4-carboxylic acid (PubChem CID 66980846) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is 3,3-dihydroxythiomorpholine-4-carboxylic acid.

Molecular Properties

Compound Name3,3-dihydroxythiomorpholine-4-carboxylic acid
PubChem CID66980846
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name3,3-dihydroxythiomorpholine-4-carboxylic acid
SMILESO=C(O)N1CCSCC1(O)O
InChIInChI=1S/C5H9NO4S/c7-4(8)6-1-2-11-3-5(6,9)10/h9-10H,1-3H2,(H,7,8)
InChIKeyMURNKVOZRIQVNI-UHFFFAOYSA-N
XLogP-0.65
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxythiomorpholine-4-carboxylic acid?
The IUPAC name of 3,3-dihydroxythiomorpholine-4-carboxylic acid (CID 66980846) is 3,3-dihydroxythiomorpholine-4-carboxylic acid.
What is the SMILES notation for 3,3-dihydroxythiomorpholine-4-carboxylic acid?
The canonical SMILES for 3,3-dihydroxythiomorpholine-4-carboxylic acid is O=C(O)N1CCSCC1(O)O.
What is the InChIKey of 3,3-dihydroxythiomorpholine-4-carboxylic acid?
The InChIKey is MURNKVOZRIQVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4S/c7-4(8)6-1-2-11-3-5(6,9)10/h9-10H,1-3H2,(H,7,8).
What are the key properties of 3,3-dihydroxythiomorpholine-4-carboxylic acid?
3,3-dihydroxythiomorpholine-4-carboxylic acid has a molecular weight of 179.20 g/mol, XLogP of -0.65, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxythiomorpholine-4-carboxylic acid is sourced from PubChem (CID 66980846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).