5-oxothiomorpholine-3-carboxylic acid

C5H7NO3S — CID 3556697

IUPAC5-oxothiomorpholine-3-carboxylic acid
SMILESO=C1CSCC(C(=O)O)N1
InChIInChI=1S/C5H7NO3S/c7-4-2-10-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)
InChIKeyZCITVSIKDJSWSS-UHFFFAOYSA-N
MW161.18 g/mol
LogP-0.70
Rot. Bonds1

About 5-oxothiomorpholine-3-carboxylic acid

5-oxothiomorpholine-3-carboxylic acid (PubChem CID 3556697) has the molecular formula C5H7NO3S and a molecular weight of 161.18 g/mol. Its IUPAC name is 5-oxothiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxothiomorpholine-3-carboxylic acid
PubChem CID3556697
Molecular FormulaC5H7NO3S
Molecular Weight161.18 g/mol
Exact Mass161.01
IUPAC Name5-oxothiomorpholine-3-carboxylic acid
SMILESO=C1CSCC(C(=O)O)N1
InChIInChI=1S/C5H7NO3S/c7-4-2-10-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)
InChIKeyZCITVSIKDJSWSS-UHFFFAOYSA-N
XLogP-0.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5,8-dioxo-1,4,7-thiadiazonane-3-carboxylic acid
CID 161449908
N-benzyl-N-methyl-5-oxothiomorpholine-3-carboxamide
CID 110695444
(2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid
CID 177496276
(2S)-5-oxo(2,3,4,5-13C4,115N)azolidine-2-carboxylic acid
CID 76973407
3-[(3S)-5-oxothiomorpholin-3-yl]propanoic acid
CID 162745557
(2R,4R)-6-oxo-4-sulfanyl-1,4-azaphosphinane-2-carboxylic acid
CID 122584871
5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiomorpholin-3-one
CID 110695493
hexadecyl 5-oxothiomorpholine-3-carboxylate
CID 13245540
N-(2,6-dichlorophenyl)-5-oxothiomorpholine-3-carboxamide
CID 110695618
iron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid)
CID 90659612
chromium;tris((2S)-5-oxopyrrolidine-2-carboxylic acid)
CID 170846266
5-oxopyrrolidine-2-carboxylic acid;dihydrate
CID 175519070

Frequently Asked Questions

What is the IUPAC name of 5-oxothiomorpholine-3-carboxylic acid?
The IUPAC name of 5-oxothiomorpholine-3-carboxylic acid (CID 3556697) is 5-oxothiomorpholine-3-carboxylic acid.
What is the SMILES notation for 5-oxothiomorpholine-3-carboxylic acid?
The canonical SMILES for 5-oxothiomorpholine-3-carboxylic acid is O=C1CSCC(C(=O)O)N1.
What is the InChIKey of 5-oxothiomorpholine-3-carboxylic acid?
The InChIKey is ZCITVSIKDJSWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3S/c7-4-2-10-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9).
What are the key properties of 5-oxothiomorpholine-3-carboxylic acid?
5-oxothiomorpholine-3-carboxylic acid has a molecular weight of 161.18 g/mol, XLogP of -0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxothiomorpholine-3-carboxylic acid is sourced from PubChem (CID 3556697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).