2-(3-oxothiomorpholin-4-yl)acetic acid

C6H9NO3S — CID 13245541

IUPAC2-(3-oxothiomorpholin-4-yl)acetic acid
SMILESO=C(O)CN1CCSCC1=O
InChIInChI=1S/C6H9NO3S/c8-5-4-11-2-1-7(5)3-6(9)10/h1-4H2,(H,9,10)
InChIKeyARKHOEQAXQIDMT-UHFFFAOYSA-N
MW175.21 g/mol
LogP-0.35
Rot. Bonds2

About 2-(3-oxothiomorpholin-4-yl)acetic acid

2-(3-oxothiomorpholin-4-yl)acetic acid (PubChem CID 13245541) has the molecular formula C6H9NO3S and a molecular weight of 175.21 g/mol. Its IUPAC name is 2-(3-oxothiomorpholin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-oxothiomorpholin-4-yl)acetic acid
PubChem CID13245541
Molecular FormulaC6H9NO3S
Molecular Weight175.21 g/mol
Exact Mass175.03
IUPAC Name2-(3-oxothiomorpholin-4-yl)acetic acid
SMILESO=C(O)CN1CCSCC1=O
InChIInChI=1S/C6H9NO3S/c8-5-4-11-2-1-7(5)3-6(9)10/h1-4H2,(H,9,10)
InChIKeyARKHOEQAXQIDMT-UHFFFAOYSA-N
XLogP-0.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxothiomorpholin-4-yl)acetic acid?
The IUPAC name of 2-(3-oxothiomorpholin-4-yl)acetic acid (CID 13245541) is 2-(3-oxothiomorpholin-4-yl)acetic acid.
What is the SMILES notation for 2-(3-oxothiomorpholin-4-yl)acetic acid?
The canonical SMILES for 2-(3-oxothiomorpholin-4-yl)acetic acid is O=C(O)CN1CCSCC1=O.
What is the InChIKey of 2-(3-oxothiomorpholin-4-yl)acetic acid?
The InChIKey is ARKHOEQAXQIDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3S/c8-5-4-11-2-1-7(5)3-6(9)10/h1-4H2,(H,9,10).
What are the key properties of 2-(3-oxothiomorpholin-4-yl)acetic acid?
2-(3-oxothiomorpholin-4-yl)acetic acid has a molecular weight of 175.21 g/mol, XLogP of -0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxothiomorpholin-4-yl)acetic acid is sourced from PubChem (CID 13245541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).