4,5-dihydroxy-2-sulfanylidenecyclopent-4-ene-1,3-dione

C5H2O4S — CID 166127209

IUPAC4,5-dihydroxy-2-sulfanylidenecyclopent-4-ene-1,3-dione
SMILESO=c1c(O)c(O)c(=O)c1=S
InChIInChI=1S/C5H2O4S/c6-1-2(7)4(9)5(10)3(1)8/h6-7H
InChIKeyNWSJOCCSSGFDBG-UHFFFAOYSA-N
MW158.13 g/mol
LogP-0.58
Rot. Bonds

About 4,5-dihydroxy-2-sulfanylidenecyclopent-4-ene-1,3-dione

4,5-dihydroxy-2-sulfanylidenecyclopent-4-ene-1,3-dione (PubChem CID 166127209) has the molecular formula C5H2O4S and a molecular weight of 158.13 g/mol. Its IUPAC name is 4,5-dihydroxy-2-sulfanylidenecyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4,5-dihydroxy-2-sulfanylidenecyclopent-4-ene-1,3-dione
PubChem CID166127209
Molecular FormulaC5H2O4S
Molecular Weight158.13 g/mol
Exact Mass157.97
IUPAC Name4,5-dihydroxy-2-sulfanylidenecyclopent-4-ene-1,3-dione
SMILESO=c1c(O)c(O)c(=O)c1=S
InChIInChI=1S/C5H2O4S/c6-1-2(7)4(9)5(10)3(1)8/h6-7H
InChIKeyNWSJOCCSSGFDBG-UHFFFAOYSA-N
XLogP-0.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.13
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-sulfanylidenecyclopent-4-ene-1,3-dione?
The IUPAC name of 4,5-dihydroxy-2-sulfanylidenecyclopent-4-ene-1,3-dione (CID 166127209) is 4,5-dihydroxy-2-sulfanylidenecyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4,5-dihydroxy-2-sulfanylidenecyclopent-4-ene-1,3-dione?
The canonical SMILES for 4,5-dihydroxy-2-sulfanylidenecyclopent-4-ene-1,3-dione is O=c1c(O)c(O)c(=O)c1=S.
What is the InChIKey of 4,5-dihydroxy-2-sulfanylidenecyclopent-4-ene-1,3-dione?
The InChIKey is NWSJOCCSSGFDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2O4S/c6-1-2(7)4(9)5(10)3(1)8/h6-7H.
What are the key properties of 4,5-dihydroxy-2-sulfanylidenecyclopent-4-ene-1,3-dione?
4,5-dihydroxy-2-sulfanylidenecyclopent-4-ene-1,3-dione has a molecular weight of 158.13 g/mol, XLogP of -0.58, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-sulfanylidenecyclopent-4-ene-1,3-dione is sourced from PubChem (CID 166127209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).