1,3,4,6-tetrakis(sulfanylidene)-3a,6a-dihydropentalene-2,5-dione

C8H2O2S4 — CID 91517545

IUPAC1,3,4,6-tetrakis(sulfanylidene)-3a,6a-dihydropentalene-2,5-dione
SMILESO=C1C(=S)C2C(=S)C(=O)C(=S)C2C1=S
InChIInChI=1S/C8H2O2S4/c9-3-5(11)1-2(7(3)13)8(14)4(10)6(1)12/h1-2H
InChIKeyGJBSSXRMVAJOCB-UHFFFAOYSA-N
MW258.37 g/mol
LogP0.86
Rot. Bonds

About 1,3,4,6-tetrakis(sulfanylidene)-3a,6a-dihydropentalene-2,5-dione

1,3,4,6-tetrakis(sulfanylidene)-3a,6a-dihydropentalene-2,5-dione (PubChem CID 91517545) has the molecular formula C8H2O2S4 and a molecular weight of 258.37 g/mol. Its IUPAC name is 1,3,4,6-tetrakis(sulfanylidene)-3a,6a-dihydropentalene-2,5-dione.

Molecular Properties

Compound Name1,3,4,6-tetrakis(sulfanylidene)-3a,6a-dihydropentalene-2,5-dione
PubChem CID91517545
Molecular FormulaC8H2O2S4
Molecular Weight258.37 g/mol
Exact Mass257.89
IUPAC Name1,3,4,6-tetrakis(sulfanylidene)-3a,6a-dihydropentalene-2,5-dione
SMILESO=C1C(=S)C2C(=S)C(=O)C(=S)C2C1=S
InChIInChI=1S/C8H2O2S4/c9-3-5(11)1-2(7(3)13)8(14)4(10)6(1)12/h1-2H
InChIKeyGJBSSXRMVAJOCB-UHFFFAOYSA-N
XLogP0.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,6-tetrakis(sulfanylidene)-3a,6a-dihydropentalene-2,5-dione?
The IUPAC name of 1,3,4,6-tetrakis(sulfanylidene)-3a,6a-dihydropentalene-2,5-dione (CID 91517545) is 1,3,4,6-tetrakis(sulfanylidene)-3a,6a-dihydropentalene-2,5-dione.
What is the SMILES notation for 1,3,4,6-tetrakis(sulfanylidene)-3a,6a-dihydropentalene-2,5-dione?
The canonical SMILES for 1,3,4,6-tetrakis(sulfanylidene)-3a,6a-dihydropentalene-2,5-dione is O=C1C(=S)C2C(=S)C(=O)C(=S)C2C1=S.
What is the InChIKey of 1,3,4,6-tetrakis(sulfanylidene)-3a,6a-dihydropentalene-2,5-dione?
The InChIKey is GJBSSXRMVAJOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2O2S4/c9-3-5(11)1-2(7(3)13)8(14)4(10)6(1)12/h1-2H.
What are the key properties of 1,3,4,6-tetrakis(sulfanylidene)-3a,6a-dihydropentalene-2,5-dione?
1,3,4,6-tetrakis(sulfanylidene)-3a,6a-dihydropentalene-2,5-dione has a molecular weight of 258.37 g/mol, XLogP of 0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6-tetrakis(sulfanylidene)-3a,6a-dihydropentalene-2,5-dione is sourced from PubChem (CID 91517545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).