1,6-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)hexane-1,6-dione

C12H16N2O2S4 — CID 4866772

IUPAC1,6-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)hexane-1,6-dione
SMILESO=C(CCCCC(=O)N1CCSC1=S)N1CCSC1=S
InChIInChI=1S/C12H16N2O2S4/c15-9(13-5-7-19-11(13)17)3-1-2-4-10(16)14-6-8-20-12(14)18/h1-8H2
InChIKeyKWQQSWINFGXVOL-UHFFFAOYSA-N
MW348.54 g/mol
LogP2.27
Rot. Bonds5

About 1,6-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)hexane-1,6-dione

1,6-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)hexane-1,6-dione (PubChem CID 4866772) has the molecular formula C12H16N2O2S4 and a molecular weight of 348.54 g/mol. Its IUPAC name is 1,6-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)hexane-1,6-dione.

Molecular Properties

Compound Name1,6-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)hexane-1,6-dione
PubChem CID4866772
Molecular FormulaC12H16N2O2S4
Molecular Weight348.54 g/mol
Exact Mass348.01
IUPAC Name1,6-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)hexane-1,6-dione
SMILESO=C(CCCCC(=O)N1CCSC1=S)N1CCSC1=S
InChIInChI=1S/C12H16N2O2S4/c15-9(13-5-7-19-11(13)17)3-1-2-4-10(16)14-6-8-20-12(14)18/h1-8H2
InChIKeyKWQQSWINFGXVOL-UHFFFAOYSA-N
XLogP2.27
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,6-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)hexane-1,6-dione?
The IUPAC name of 1,6-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)hexane-1,6-dione (CID 4866772) is 1,6-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)hexane-1,6-dione.
What is the SMILES notation for 1,6-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)hexane-1,6-dione?
The canonical SMILES for 1,6-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)hexane-1,6-dione is O=C(CCCCC(=O)N1CCSC1=S)N1CCSC1=S.
What is the InChIKey of 1,6-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)hexane-1,6-dione?
The InChIKey is KWQQSWINFGXVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S4/c15-9(13-5-7-19-11(13)17)3-1-2-4-10(16)14-6-8-20-12(14)18/h1-8H2.
What are the key properties of 1,6-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)hexane-1,6-dione?
1,6-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)hexane-1,6-dione has a molecular weight of 348.54 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)hexane-1,6-dione is sourced from PubChem (CID 4866772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).