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

C14H20N2O2S4 — CID 15499833

IUPAC1,8-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)octane-1,8-dione
SMILESO=C(CCCCCCC(=O)N1CCSC1=S)N1CCSC1=S
InChIInChI=1S/C14H20N2O2S4/c17-11(15-7-9-21-13(15)19)5-3-1-2-4-6-12(18)16-8-10-22-14(16)20/h1-10H2
InChIKeyBUDPSVLFIIEKNO-UHFFFAOYSA-N
MW376.59 g/mol
LogP3.05
Rot. Bonds7

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

1,8-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)octane-1,8-dione (PubChem CID 15499833) has the molecular formula C14H20N2O2S4 and a molecular weight of 376.59 g/mol. Its IUPAC name is 1,8-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)octane-1,8-dione.

Molecular Properties

Compound Name1,8-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)octane-1,8-dione
PubChem CID15499833
Molecular FormulaC14H20N2O2S4
Molecular Weight376.59 g/mol
Exact Mass376.04
IUPAC Name1,8-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)octane-1,8-dione
SMILESO=C(CCCCCCC(=O)N1CCSC1=S)N1CCSC1=S
InChIInChI=1S/C14H20N2O2S4/c17-11(15-7-9-21-13(15)19)5-3-1-2-4-6-12(18)16-8-10-22-14(16)20/h1-10H2
InChIKeyBUDPSVLFIIEKNO-UHFFFAOYSA-N
XLogP3.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.59
LogP ≤ 53.05
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'}

Analyze 1,8-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)octane-1,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,8-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)octane-1,8-dione?
The IUPAC name of 1,8-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)octane-1,8-dione (CID 15499833) is 1,8-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)octane-1,8-dione.
What is the SMILES notation for 1,8-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)octane-1,8-dione?
The canonical SMILES for 1,8-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)octane-1,8-dione is O=C(CCCCCCC(=O)N1CCSC1=S)N1CCSC1=S.
What is the InChIKey of 1,8-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)octane-1,8-dione?
The InChIKey is BUDPSVLFIIEKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S4/c17-11(15-7-9-21-13(15)19)5-3-1-2-4-6-12(18)16-8-10-22-14(16)20/h1-10H2.
What are the key properties of 1,8-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)octane-1,8-dione?
1,8-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)octane-1,8-dione has a molecular weight of 376.59 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)octane-1,8-dione is sourced from PubChem (CID 15499833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).