1-(2-sulfanylidene-1,3-thiazolidin-3-yl)-8-(2-sulfanyl-1,3-thiazolidin-3-yl)octane-1,8-dione

C14H22N2O2S4 — CID 157498453

IUPAC1-(2-sulfanylidene-1,3-thiazolidin-3-yl)-8-(2-sulfanyl-1,3-thiazolidin-3-yl)octane-1,8-dione
SMILESO=C(CCCCCCC(=O)N1CCSC1S)N1CCSC1=S
InChIInChI=1S/C14H22N2O2S4/c17-11(15-7-9-21-13(15)19)5-3-1-2-4-6-12(18)16-8-10-22-14(16)20/h13,19H,1-10H2
InChIKeyBYCQSMPEICYLRK-UHFFFAOYSA-N
MW378.61 g/mol
LogP2.98
Rot. Bonds7

About 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)-8-(2-sulfanyl-1,3-thiazolidin-3-yl)octane-1,8-dione

1-(2-sulfanylidene-1,3-thiazolidin-3-yl)-8-(2-sulfanyl-1,3-thiazolidin-3-yl)octane-1,8-dione (PubChem CID 157498453) has the molecular formula C14H22N2O2S4 and a molecular weight of 378.61 g/mol. Its IUPAC name is 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)-8-(2-sulfanyl-1,3-thiazolidin-3-yl)octane-1,8-dione.

Molecular Properties

Compound Name1-(2-sulfanylidene-1,3-thiazolidin-3-yl)-8-(2-sulfanyl-1,3-thiazolidin-3-yl)octane-1,8-dione
PubChem CID157498453
Molecular FormulaC14H22N2O2S4
Molecular Weight378.61 g/mol
Exact Mass378.06
IUPAC Name1-(2-sulfanylidene-1,3-thiazolidin-3-yl)-8-(2-sulfanyl-1,3-thiazolidin-3-yl)octane-1,8-dione
SMILESO=C(CCCCCCC(=O)N1CCSC1S)N1CCSC1=S
InChIInChI=1S/C14H22N2O2S4/c17-11(15-7-9-21-13(15)19)5-3-1-2-4-6-12(18)16-8-10-22-14(16)20/h13,19H,1-10H2
InChIKeyBYCQSMPEICYLRK-UHFFFAOYSA-N
XLogP2.98
TPSA40.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.61
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)-8-(2-sulfanyl-1,3-thiazolidin-3-yl)octane-1,8-dione?
The IUPAC name of 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)-8-(2-sulfanyl-1,3-thiazolidin-3-yl)octane-1,8-dione (CID 157498453) is 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)-8-(2-sulfanyl-1,3-thiazolidin-3-yl)octane-1,8-dione.
What is the SMILES notation for 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)-8-(2-sulfanyl-1,3-thiazolidin-3-yl)octane-1,8-dione?
The canonical SMILES for 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)-8-(2-sulfanyl-1,3-thiazolidin-3-yl)octane-1,8-dione is O=C(CCCCCCC(=O)N1CCSC1S)N1CCSC1=S.
What is the InChIKey of 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)-8-(2-sulfanyl-1,3-thiazolidin-3-yl)octane-1,8-dione?
The InChIKey is BYCQSMPEICYLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S4/c17-11(15-7-9-21-13(15)19)5-3-1-2-4-6-12(18)16-8-10-22-14(16)20/h13,19H,1-10H2.
What are the key properties of 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)-8-(2-sulfanyl-1,3-thiazolidin-3-yl)octane-1,8-dione?
1-(2-sulfanylidene-1,3-thiazolidin-3-yl)-8-(2-sulfanyl-1,3-thiazolidin-3-yl)octane-1,8-dione has a molecular weight of 378.61 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)-8-(2-sulfanyl-1,3-thiazolidin-3-yl)octane-1,8-dione is sourced from PubChem (CID 157498453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).