3-hydroxy-4-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)disulfanyl]cyclobut-3-ene-1,2-dione

C8H2O6S2 — CID 134976355

IUPAC3-hydroxy-4-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)disulfanyl]cyclobut-3-ene-1,2-dione
SMILESO=c1c(O)c(SSc2c(O)c(=O)c2=O)c1=O
InChIInChI=1S/C8H2O6S2/c9-1-3(11)7(4(1)12)15-16-8-5(13)2(10)6(8)14/h11,13H
InChIKeySVWHLHBDBSFZGS-UHFFFAOYSA-N
MW258.23 g/mol
LogP-0.91
Rot. Bonds3

About 3-hydroxy-4-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)disulfanyl]cyclobut-3-ene-1,2-dione

3-hydroxy-4-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)disulfanyl]cyclobut-3-ene-1,2-dione (PubChem CID 134976355) has the molecular formula C8H2O6S2 and a molecular weight of 258.23 g/mol. Its IUPAC name is 3-hydroxy-4-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)disulfanyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-hydroxy-4-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)disulfanyl]cyclobut-3-ene-1,2-dione
PubChem CID134976355
Molecular FormulaC8H2O6S2
Molecular Weight258.23 g/mol
Exact Mass257.93
IUPAC Name3-hydroxy-4-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)disulfanyl]cyclobut-3-ene-1,2-dione
SMILESO=c1c(O)c(SSc2c(O)c(=O)c2=O)c1=O
InChIInChI=1S/C8H2O6S2/c9-1-3(11)7(4(1)12)15-16-8-5(13)2(10)6(8)14/h11,13H
InChIKeySVWHLHBDBSFZGS-UHFFFAOYSA-N
XLogP-0.91
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)disulfanyl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-hydroxy-4-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)disulfanyl]cyclobut-3-ene-1,2-dione (CID 134976355) is 3-hydroxy-4-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)disulfanyl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-hydroxy-4-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)disulfanyl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-hydroxy-4-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)disulfanyl]cyclobut-3-ene-1,2-dione is O=c1c(O)c(SSc2c(O)c(=O)c2=O)c1=O.
What is the InChIKey of 3-hydroxy-4-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)disulfanyl]cyclobut-3-ene-1,2-dione?
The InChIKey is SVWHLHBDBSFZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2O6S2/c9-1-3(11)7(4(1)12)15-16-8-5(13)2(10)6(8)14/h11,13H.
What are the key properties of 3-hydroxy-4-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)disulfanyl]cyclobut-3-ene-1,2-dione?
3-hydroxy-4-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)disulfanyl]cyclobut-3-ene-1,2-dione has a molecular weight of 258.23 g/mol, XLogP of -0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)disulfanyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 134976355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).