sodium 4-hydroxy-4-oxo-2,3-bis(sulfanyl)butanoate

C4H5NaO4S2 — CID 23692432

IUPACsodium 4-hydroxy-4-oxo-2,3-bis(sulfanyl)butanoate
SMILESO=C([O-])C(S)C(S)C(=O)O.[Na+]
InChIInChI=1S/C4H6O4S2.Na/c5-3(6)1(9)2(10)4(7)8;/h1-2,9-10H,(H,5,6)(H,7,8);/q;+1/p-1
InChIKeyBCWRXLLYMXFJDY-UHFFFAOYSA-M
MW204.20 g/mol
LogP-4.58
Rot. Bonds3

About sodium 4-hydroxy-4-oxo-2,3-bis(sulfanyl)butanoate

sodium 4-hydroxy-4-oxo-2,3-bis(sulfanyl)butanoate (PubChem CID 23692432) has the molecular formula C4H5NaO4S2 and a molecular weight of 204.20 g/mol. Its IUPAC name is sodium 4-hydroxy-4-oxo-2,3-bis(sulfanyl)butanoate.

Molecular Properties

Compound Namesodium 4-hydroxy-4-oxo-2,3-bis(sulfanyl)butanoate
PubChem CID23692432
Molecular FormulaC4H5NaO4S2
Molecular Weight204.20 g/mol
Exact Mass203.95
IUPAC Namesodium 4-hydroxy-4-oxo-2,3-bis(sulfanyl)butanoate
SMILESO=C([O-])C(S)C(S)C(=O)O.[Na+]
InChIInChI=1S/C4H6O4S2.Na/c5-3(6)1(9)2(10)4(7)8;/h1-2,9-10H,(H,5,6)(H,7,8);/q;+1/p-1
InChIKeyBCWRXLLYMXFJDY-UHFFFAOYSA-M
XLogP-4.58
TPSA77.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 5-4.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 2,3-bis(sulfanyl)butanedioic acid
CID 24812346
(2S,3R)-2,3-bis(sulfanyl)butanedioate
CID 11865476
bis(antimony(3+));2,3-bis(sulfanyl)butanedioate;2,3-bis(sulfanyl)butanedioic acid;2,3-disulfidobutanedioate
CID 101332025
magnesium;disodium;2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate
CID 6452716
sodium;2,3-dihydroxybutanedioate;nickel(2+)
CID 159221608
CID 86636910
CID 86636910
2,3-bis(sulfanyl)butanedioic acid;but-2-enedioic acid
CID 173029869
trisodium;2-hydroxy-3-oxidobutanedioate
CID 173301260
2,3-dihydroxybutanedioate
CID 19608871
(2S,3R)-2,3,4-trihydroxy-4-oxobutanoate
CID 24755569
sodium;oxobismuthanylium;bis(2,3,4-trihydroxy-4-oxobutanoate)
CID 158452904
dipotassium;(2R,3S)-2,3-dihydroxybutanedioate
CID 6452017

Frequently Asked Questions

What is the IUPAC name of sodium 4-hydroxy-4-oxo-2,3-bis(sulfanyl)butanoate?
The IUPAC name of sodium 4-hydroxy-4-oxo-2,3-bis(sulfanyl)butanoate (CID 23692432) is sodium 4-hydroxy-4-oxo-2,3-bis(sulfanyl)butanoate.
What is the SMILES notation for sodium 4-hydroxy-4-oxo-2,3-bis(sulfanyl)butanoate?
The canonical SMILES for sodium 4-hydroxy-4-oxo-2,3-bis(sulfanyl)butanoate is O=C([O-])C(S)C(S)C(=O)O.[Na+].
What is the InChIKey of sodium 4-hydroxy-4-oxo-2,3-bis(sulfanyl)butanoate?
The InChIKey is BCWRXLLYMXFJDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O4S2.Na/c5-3(6)1(9)2(10)4(7)8;/h1-2,9-10H,(H,5,6)(H,7,8);/q;+1/p-1.
What are the key properties of sodium 4-hydroxy-4-oxo-2,3-bis(sulfanyl)butanoate?
sodium 4-hydroxy-4-oxo-2,3-bis(sulfanyl)butanoate has a molecular weight of 204.20 g/mol, XLogP of -4.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hydroxy-4-oxo-2,3-bis(sulfanyl)butanoate is sourced from PubChem (CID 23692432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).