2,3-bis(sulfanyl)butanedioic acid;but-2-enedioic acid

C8H10O8S2 — CID 173029869

IUPAC2,3-bis(sulfanyl)butanedioic acid;but-2-enedioic acid
SMILESO=C(O)C(S)C(S)C(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C4H6O4S2.C4H4O4/c5-3(6)1(9)2(10)4(7)8;5-3(6)1-2-4(7)8/h1-2,9-10H,(H,5,6)(H,7,8);1-2H,(H,5,6)(H,7,8)
InChIKeyNPZPKHXWGJGCAZ-UHFFFAOYSA-N
MW298.29 g/mol
LogP-0.54
Rot. Bonds5

About 2,3-bis(sulfanyl)butanedioic acid;but-2-enedioic acid

2,3-bis(sulfanyl)butanedioic acid;but-2-enedioic acid (PubChem CID 173029869) has the molecular formula C8H10O8S2 and a molecular weight of 298.29 g/mol. Its IUPAC name is 2,3-bis(sulfanyl)butanedioic acid;but-2-enedioic acid.

Molecular Properties

Compound Name2,3-bis(sulfanyl)butanedioic acid;but-2-enedioic acid
PubChem CID173029869
Molecular FormulaC8H10O8S2
Molecular Weight298.29 g/mol
Exact Mass297.98
IUPAC Name2,3-bis(sulfanyl)butanedioic acid;but-2-enedioic acid
SMILESO=C(O)C(S)C(S)C(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C4H6O4S2.C4H4O4/c5-3(6)1(9)2(10)4(7)8;5-3(6)1-2-4(7)8/h1-2,9-10H,(H,5,6)(H,7,8);1-2H,(H,5,6)(H,7,8)
InChIKeyNPZPKHXWGJGCAZ-UHFFFAOYSA-N
XLogP-0.54
TPSA149.20 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.29
LogP ≤ 5-0.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sodium 2,3-bis(sulfanyl)butanedioic acid
CID 24812346
(E)-but-2-enedioic acid;iron
CID 5478817
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(Z)-but-2-enedioic acid;manganese
CID 87121555
CID 87073039
CID 87073039
(Z)-but-2-enedioic acid;nickel
CID 24883656
tris(but-2-enedioic acid);hydrate
CID 173409563
(Z)-but-2-enedioic acid;hydrate
CID 86620054
CID 76552400
CID 76552400
but-2-enedioic acid;dihydrate
CID 76541248
azane;bis((E)-but-2-enedioic acid)
CID 87996706
(Z)-but-2-enedioic acid;gold
CID 174837134

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(sulfanyl)butanedioic acid;but-2-enedioic acid?
The IUPAC name of 2,3-bis(sulfanyl)butanedioic acid;but-2-enedioic acid (CID 173029869) is 2,3-bis(sulfanyl)butanedioic acid;but-2-enedioic acid.
What is the SMILES notation for 2,3-bis(sulfanyl)butanedioic acid;but-2-enedioic acid?
The canonical SMILES for 2,3-bis(sulfanyl)butanedioic acid;but-2-enedioic acid is O=C(O)C(S)C(S)C(=O)O.O=C(O)C=CC(=O)O.
What is the InChIKey of 2,3-bis(sulfanyl)butanedioic acid;but-2-enedioic acid?
The InChIKey is NPZPKHXWGJGCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4S2.C4H4O4/c5-3(6)1(9)2(10)4(7)8;5-3(6)1-2-4(7)8/h1-2,9-10H,(H,5,6)(H,7,8);1-2H,(H,5,6)(H,7,8).
What are the key properties of 2,3-bis(sulfanyl)butanedioic acid;but-2-enedioic acid?
2,3-bis(sulfanyl)butanedioic acid;but-2-enedioic acid has a molecular weight of 298.29 g/mol, XLogP of -0.54, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(sulfanyl)butanedioic acid;but-2-enedioic acid is sourced from PubChem (CID 173029869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).