sodium 2,3-bis(sulfanyl)butanedioic acid

C4H6NaO4S2+ — CID 24812346

IUPACsodium 2,3-bis(sulfanyl)butanedioic acid
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
InChIKeyBCWRXLLYMXFJDY-UHFFFAOYSA-N
MW205.21 g/mol
LogP-3.24
Rot. Bonds3

About sodium 2,3-bis(sulfanyl)butanedioic acid

sodium 2,3-bis(sulfanyl)butanedioic acid (PubChem CID 24812346) has the molecular formula C4H6NaO4S2+ and a molecular weight of 205.21 g/mol. Its IUPAC name is sodium 2,3-bis(sulfanyl)butanedioic acid.

Molecular Properties

Compound Namesodium 2,3-bis(sulfanyl)butanedioic acid
PubChem CID24812346
Molecular FormulaC4H6NaO4S2+
Molecular Weight205.21 g/mol
Exact Mass204.96
IUPAC Namesodium 2,3-bis(sulfanyl)butanedioic acid
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
InChIKeyBCWRXLLYMXFJDY-UHFFFAOYSA-N
XLogP-3.24
TPSA74.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 5-3.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2,3-bis(sulfanyl)butanedioic acid?
The IUPAC name of sodium 2,3-bis(sulfanyl)butanedioic acid (CID 24812346) is sodium 2,3-bis(sulfanyl)butanedioic acid.
What is the SMILES notation for sodium 2,3-bis(sulfanyl)butanedioic acid?
The canonical SMILES for sodium 2,3-bis(sulfanyl)butanedioic acid is O=C(O)C(S)C(S)C(=O)O.[Na+].
What is the InChIKey of sodium 2,3-bis(sulfanyl)butanedioic acid?
The InChIKey is BCWRXLLYMXFJDY-UHFFFAOYSA-N. 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.
What are the key properties of sodium 2,3-bis(sulfanyl)butanedioic acid?
sodium 2,3-bis(sulfanyl)butanedioic acid has a molecular weight of 205.21 g/mol, XLogP of -3.24, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3-bis(sulfanyl)butanedioic acid is sourced from PubChem (CID 24812346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).