3-aminosulfanyl-2,5-dioxopentanoic acid

C5H7NO4S — CID 155688351

IUPAC3-aminosulfanyl-2,5-dioxopentanoic acid
SMILESNSC(CC=O)C(=O)C(=O)O
InChIInChI=1S/C5H7NO4S/c6-11-3(1-2-7)4(8)5(9)10/h2-3H,1,6H2,(H,9,10)
InChIKeyKEGMDTYDGWREGP-UHFFFAOYSA-N
MW177.18 g/mol
LogP-0.80
Rot. Bonds5

About 3-aminosulfanyl-2,5-dioxopentanoic acid

3-aminosulfanyl-2,5-dioxopentanoic acid (PubChem CID 155688351) has the molecular formula C5H7NO4S and a molecular weight of 177.18 g/mol. Its IUPAC name is 3-aminosulfanyl-2,5-dioxopentanoic acid.

Molecular Properties

Compound Name3-aminosulfanyl-2,5-dioxopentanoic acid
PubChem CID155688351
Molecular FormulaC5H7NO4S
Molecular Weight177.18 g/mol
Exact Mass177.01
IUPAC Name3-aminosulfanyl-2,5-dioxopentanoic acid
SMILESNSC(CC=O)C(=O)C(=O)O
InChIInChI=1S/C5H7NO4S/c6-11-3(1-2-7)4(8)5(9)10/h2-3H,1,6H2,(H,9,10)
InChIKeyKEGMDTYDGWREGP-UHFFFAOYSA-N
XLogP-0.80
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-aminosulfanyl-2,5-dioxopentanoic acid?
The IUPAC name of 3-aminosulfanyl-2,5-dioxopentanoic acid (CID 155688351) is 3-aminosulfanyl-2,5-dioxopentanoic acid.
What is the SMILES notation for 3-aminosulfanyl-2,5-dioxopentanoic acid?
The canonical SMILES for 3-aminosulfanyl-2,5-dioxopentanoic acid is NSC(CC=O)C(=O)C(=O)O.
What is the InChIKey of 3-aminosulfanyl-2,5-dioxopentanoic acid?
The InChIKey is KEGMDTYDGWREGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO4S/c6-11-3(1-2-7)4(8)5(9)10/h2-3H,1,6H2,(H,9,10).
What are the key properties of 3-aminosulfanyl-2,5-dioxopentanoic acid?
3-aminosulfanyl-2,5-dioxopentanoic acid has a molecular weight of 177.18 g/mol, XLogP of -0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminosulfanyl-2,5-dioxopentanoic acid is sourced from PubChem (CID 155688351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).