sodium 2-oxo-3-sulfanylpropanoic acid

C3H4NaO3S+ — CID 162678928

IUPACsodium 2-oxo-3-sulfanylpropanoic acid
SMILESO=C(O)C(=O)CS.[Na+]
InChIInChI=1S/C3H4O3S.Na/c4-2(1-7)3(5)6;/h7H,1H2,(H,5,6);/q;+1
InChIKeyCODUSAVZTZYYDD-UHFFFAOYSA-N
MW143.12 g/mol
LogP-3.43
Rot. Bonds2

About sodium 2-oxo-3-sulfanylpropanoic acid

sodium 2-oxo-3-sulfanylpropanoic acid (PubChem CID 162678928) has the molecular formula C3H4NaO3S+ and a molecular weight of 143.12 g/mol. Its IUPAC name is sodium 2-oxo-3-sulfanylpropanoic acid.

Molecular Properties

Compound Namesodium 2-oxo-3-sulfanylpropanoic acid
PubChem CID162678928
Molecular FormulaC3H4NaO3S+
Molecular Weight143.12 g/mol
Exact Mass142.98
IUPAC Namesodium 2-oxo-3-sulfanylpropanoic acid
SMILESO=C(O)C(=O)CS.[Na+]
InChIInChI=1S/C3H4O3S.Na/c4-2(1-7)3(5)6;/h7H,1H2,(H,5,6);/q;+1
InChIKeyCODUSAVZTZYYDD-UHFFFAOYSA-N
XLogP-3.43
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.12
LogP ≤ 5-3.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-sulfanylpropanoic acid;2-oxo-3-sulfanylpropanoic acid
CID 174536174
sodium;azane;2-sulfanylacetate;2-sulfanylacetic acid
CID 173410067
cobalt;2-sulfanylacetic acid
CID 88801503
CID 57473469
CID 57473469
manganese;2-sulfanylacetic acid
CID 175094975
2-sulfanylacetic acid;hydrochloride
CID 87316601
2-oxo-2-sulfanylacetic acid;2-sulfanylacetic acid
CID 87248159
disodium bis(4-hydroxy-3,4-dioxobutanoate)
CID 133064842
ethane-1,2-dithiol;bis(2-sulfanylacetic acid)
CID 19352306
azanium 2-sulfanylacetate
CID 21534
strontium;hydride;2-sulfanylacetic acid
CID 173001383
5-hydroxy-2,4-dioxopentanoic acid
CID 6326997

Frequently Asked Questions

What is the IUPAC name of sodium 2-oxo-3-sulfanylpropanoic acid?
The IUPAC name of sodium 2-oxo-3-sulfanylpropanoic acid (CID 162678928) is sodium 2-oxo-3-sulfanylpropanoic acid.
What is the SMILES notation for sodium 2-oxo-3-sulfanylpropanoic acid?
The canonical SMILES for sodium 2-oxo-3-sulfanylpropanoic acid is O=C(O)C(=O)CS.[Na+].
What is the InChIKey of sodium 2-oxo-3-sulfanylpropanoic acid?
The InChIKey is CODUSAVZTZYYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O3S.Na/c4-2(1-7)3(5)6;/h7H,1H2,(H,5,6);/q;+1.
What are the key properties of sodium 2-oxo-3-sulfanylpropanoic acid?
sodium 2-oxo-3-sulfanylpropanoic acid has a molecular weight of 143.12 g/mol, XLogP of -3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-oxo-3-sulfanylpropanoic acid is sourced from PubChem (CID 162678928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).