2-(3,3-dihydroxythiomorpholin-4-yl)acetic acid

C6H11NO4S — CID 69372870

IUPAC2-(3,3-dihydroxythiomorpholin-4-yl)acetic acid
SMILESO=C(O)CN1CCSCC1(O)O
InChIInChI=1S/C6H11NO4S/c8-5(9)3-7-1-2-12-4-6(7,10)11/h10-11H,1-4H2,(H,8,9)
InChIKeyZKSOAXVOSNRGQQ-UHFFFAOYSA-N
MW193.22 g/mol
LogP-1.24
Rot. Bonds2

About 2-(3,3-dihydroxythiomorpholin-4-yl)acetic acid

2-(3,3-dihydroxythiomorpholin-4-yl)acetic acid (PubChem CID 69372870) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is 2-(3,3-dihydroxythiomorpholin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3,3-dihydroxythiomorpholin-4-yl)acetic acid
PubChem CID69372870
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name2-(3,3-dihydroxythiomorpholin-4-yl)acetic acid
SMILESO=C(O)CN1CCSCC1(O)O
InChIInChI=1S/C6H11NO4S/c8-5(9)3-7-1-2-12-4-6(7,10)11/h10-11H,1-4H2,(H,8,9)
InChIKeyZKSOAXVOSNRGQQ-UHFFFAOYSA-N
XLogP-1.24
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3,3-dihydroxythiomorpholin-4-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dihydroxythiomorpholin-4-yl)acetic acid?
The IUPAC name of 2-(3,3-dihydroxythiomorpholin-4-yl)acetic acid (CID 69372870) is 2-(3,3-dihydroxythiomorpholin-4-yl)acetic acid.
What is the SMILES notation for 2-(3,3-dihydroxythiomorpholin-4-yl)acetic acid?
The canonical SMILES for 2-(3,3-dihydroxythiomorpholin-4-yl)acetic acid is O=C(O)CN1CCSCC1(O)O.
What is the InChIKey of 2-(3,3-dihydroxythiomorpholin-4-yl)acetic acid?
The InChIKey is ZKSOAXVOSNRGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c8-5(9)3-7-1-2-12-4-6(7,10)11/h10-11H,1-4H2,(H,8,9).
What are the key properties of 2-(3,3-dihydroxythiomorpholin-4-yl)acetic acid?
2-(3,3-dihydroxythiomorpholin-4-yl)acetic acid has a molecular weight of 193.22 g/mol, XLogP of -1.24, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dihydroxythiomorpholin-4-yl)acetic acid is sourced from PubChem (CID 69372870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).