(2S,3R)-2,3-bis(sulfanyl)butanedioate

C4H4O4S2-2 — CID 11865476

IUPAC(2S,3R)-2,3-bis(sulfanyl)butanedioate
SMILESO=C([O-])[C@@H](S)[C@@H](S)C(=O)[O-]
InChIInChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/p-2/t1-,2+
InChIKeyACTRVOBWPAIOHC-XIXRPRMCSA-L
MW180.21 g/mol
LogP-2.92
Rot. Bonds3

About (2S,3R)-2,3-bis(sulfanyl)butanedioate

(2S,3R)-2,3-bis(sulfanyl)butanedioate (PubChem CID 11865476) has the molecular formula C4H4O4S2-2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (2S,3R)-2,3-bis(sulfanyl)butanedioate.

Molecular Properties

Compound Name(2S,3R)-2,3-bis(sulfanyl)butanedioate
PubChem CID11865476
Molecular FormulaC4H4O4S2-2
Molecular Weight180.21 g/mol
Exact Mass179.96
IUPAC Name(2S,3R)-2,3-bis(sulfanyl)butanedioate
SMILESO=C([O-])[C@@H](S)[C@@H](S)C(=O)[O-]
InChIInChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/p-2/t1-,2+
InChIKeyACTRVOBWPAIOHC-XIXRPRMCSA-L
XLogP-2.92
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-2.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-hydroxy-4-oxo-2,3-bis(sulfanyl)butanoate
CID 23692432
bis(antimony(3+));2,3-bis(sulfanyl)butanedioate;2,3-bis(sulfanyl)butanedioic acid;2,3-disulfidobutanedioate
CID 101332025
(2R)-2-sulfanylpropanoate
CID 7057984
methane;2-sulfanylpropanoate
CID 158507448
antimony(3+);tris(2-sulfanylpropanoate)
CID 23452047
bis(antimony(3+));tris(2-sulfanylbutanedioate)
CID 159340328
antimony(3+);tris(3,3-dimethyl-2-sulfanylbutanoate)
CID 159720843
2,3-dihydroxybutanedioate
CID 19608871
azanium 4-hydroxy-2-sulfanylbutanoate
CID 139931413
cobalt(2+);bis(2,2-dichloroacetate)
CID 18984290
zinc 2-hydroxypropanedioate
CID 20549630
dilithium;2-methylpropanedioate
CID 87066943

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-bis(sulfanyl)butanedioate?
The IUPAC name of (2S,3R)-2,3-bis(sulfanyl)butanedioate (CID 11865476) is (2S,3R)-2,3-bis(sulfanyl)butanedioate.
What is the SMILES notation for (2S,3R)-2,3-bis(sulfanyl)butanedioate?
The canonical SMILES for (2S,3R)-2,3-bis(sulfanyl)butanedioate is O=C([O-])[C@@H](S)[C@@H](S)C(=O)[O-].
What is the InChIKey of (2S,3R)-2,3-bis(sulfanyl)butanedioate?
The InChIKey is ACTRVOBWPAIOHC-XIXRPRMCSA-L. The full InChI is InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/p-2/t1-,2+.
What are the key properties of (2S,3R)-2,3-bis(sulfanyl)butanedioate?
(2S,3R)-2,3-bis(sulfanyl)butanedioate has a molecular weight of 180.21 g/mol, XLogP of -2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-bis(sulfanyl)butanedioate is sourced from PubChem (CID 11865476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).