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

C6H11NO4S — CID 90333556

IUPAC2-(2,2-dihydroxythiomorpholin-4-yl)acetic acid
SMILESO=C(O)CN1CCSC(O)(O)C1
InChIInChI=1S/C6H11NO4S/c8-5(9)3-7-1-2-12-6(10,11)4-7/h10-11H,1-4H2,(H,8,9)
InChIKeyFBSXIUGCOYRKMQ-UHFFFAOYSA-N
MW193.22 g/mol
LogP-1.24
Rot. Bonds2

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

2-(2,2-dihydroxythiomorpholin-4-yl)acetic acid (PubChem CID 90333556) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is 2-(2,2-dihydroxythiomorpholin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2,2-dihydroxythiomorpholin-4-yl)acetic acid
PubChem CID90333556
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name2-(2,2-dihydroxythiomorpholin-4-yl)acetic acid
SMILESO=C(O)CN1CCSC(O)(O)C1
InChIInChI=1S/C6H11NO4S/c8-5(9)3-7-1-2-12-6(10,11)4-7/h10-11H,1-4H2,(H,8,9)
InChIKeyFBSXIUGCOYRKMQ-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dihydroxythiomorpholin-4-yl)acetic acid?
The IUPAC name of 2-(2,2-dihydroxythiomorpholin-4-yl)acetic acid (CID 90333556) is 2-(2,2-dihydroxythiomorpholin-4-yl)acetic acid.
What is the SMILES notation for 2-(2,2-dihydroxythiomorpholin-4-yl)acetic acid?
The canonical SMILES for 2-(2,2-dihydroxythiomorpholin-4-yl)acetic acid is O=C(O)CN1CCSC(O)(O)C1.
What is the InChIKey of 2-(2,2-dihydroxythiomorpholin-4-yl)acetic acid?
The InChIKey is FBSXIUGCOYRKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c8-5(9)3-7-1-2-12-6(10,11)4-7/h10-11H,1-4H2,(H,8,9).
What are the key properties of 2-(2,2-dihydroxythiomorpholin-4-yl)acetic acid?
2-(2,2-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-(2,2-dihydroxythiomorpholin-4-yl)acetic acid is sourced from PubChem (CID 90333556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).