4,5-diisocyanato-1,3-dithiolane

C10H8N4O4S4 — CID 158743108

IUPAC4,5-diisocyanato-1,3-dithiolane
SMILESO=C=NC1SCSC1N=C=O.O=C=NC1SCSC1N=C=O
InChIInChI=1S/2C5H4N2O2S2/c2*8-1-6-4-5(7-2-9)11-3-10-4/h2*4-5H,3H2
InChIKeyIMNXMLHOULGOJP-UHFFFAOYSA-N
MW376.47 g/mol
LogP1.50
Rot. Bonds4

About 4,5-diisocyanato-1,3-dithiolane

4,5-diisocyanato-1,3-dithiolane (PubChem CID 158743108) has the molecular formula C10H8N4O4S4 and a molecular weight of 376.47 g/mol. Its IUPAC name is 4,5-diisocyanato-1,3-dithiolane.

Molecular Properties

Compound Name4,5-diisocyanato-1,3-dithiolane
PubChem CID158743108
Molecular FormulaC10H8N4O4S4
Molecular Weight376.47 g/mol
Exact Mass375.94
IUPAC Name4,5-diisocyanato-1,3-dithiolane
SMILESO=C=NC1SCSC1N=C=O.O=C=NC1SCSC1N=C=O
InChIInChI=1S/2C5H4N2O2S2/c2*8-1-6-4-5(7-2-9)11-3-10-4/h2*4-5H,3H2
InChIKeyIMNXMLHOULGOJP-UHFFFAOYSA-N
XLogP1.50
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.47
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 4,5-diisocyanato-1,3-dithiolane 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 4,5-diisocyanato-1,3-dithiolane?
The IUPAC name of 4,5-diisocyanato-1,3-dithiolane (CID 158743108) is 4,5-diisocyanato-1,3-dithiolane.
What is the SMILES notation for 4,5-diisocyanato-1,3-dithiolane?
The canonical SMILES for 4,5-diisocyanato-1,3-dithiolane is O=C=NC1SCSC1N=C=O.O=C=NC1SCSC1N=C=O.
What is the InChIKey of 4,5-diisocyanato-1,3-dithiolane?
The InChIKey is IMNXMLHOULGOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H4N2O2S2/c2*8-1-6-4-5(7-2-9)11-3-10-4/h2*4-5H,3H2.
What are the key properties of 4,5-diisocyanato-1,3-dithiolane?
4,5-diisocyanato-1,3-dithiolane has a molecular weight of 376.47 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diisocyanato-1,3-dithiolane is sourced from PubChem (CID 158743108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).