4,5-diisocyanato-1,3-dithiane

C6H6N2O2S2 — CID 23113467

IUPAC4,5-diisocyanato-1,3-dithiane
SMILESO=C=NC1CSCSC1N=C=O
InChIInChI=1S/C6H6N2O2S2/c9-2-7-5-1-11-4-12-6(5)8-3-10/h5-6H,1,4H2
InChIKeyGRFBPDBYMMVQRG-UHFFFAOYSA-N
MW202.26 g/mol
LogP0.79
Rot. Bonds2

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

4,5-diisocyanato-1,3-dithiane (PubChem CID 23113467) has the molecular formula C6H6N2O2S2 and a molecular weight of 202.26 g/mol. Its IUPAC name is 4,5-diisocyanato-1,3-dithiane.

Molecular Properties

Compound Name4,5-diisocyanato-1,3-dithiane
PubChem CID23113467
Molecular FormulaC6H6N2O2S2
Molecular Weight202.26 g/mol
Exact Mass201.99
IUPAC Name4,5-diisocyanato-1,3-dithiane
SMILESO=C=NC1CSCSC1N=C=O
InChIInChI=1S/C6H6N2O2S2/c9-2-7-5-1-11-4-12-6(5)8-3-10/h5-6H,1,4H2
InChIKeyGRFBPDBYMMVQRG-UHFFFAOYSA-N
XLogP0.79
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-diisocyanato-1,3-dithiane?
The IUPAC name of 4,5-diisocyanato-1,3-dithiane (CID 23113467) is 4,5-diisocyanato-1,3-dithiane.
What is the SMILES notation for 4,5-diisocyanato-1,3-dithiane?
The canonical SMILES for 4,5-diisocyanato-1,3-dithiane is O=C=NC1CSCSC1N=C=O.
What is the InChIKey of 4,5-diisocyanato-1,3-dithiane?
The InChIKey is GRFBPDBYMMVQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2S2/c9-2-7-5-1-11-4-12-6(5)8-3-10/h5-6H,1,4H2.
What are the key properties of 4,5-diisocyanato-1,3-dithiane?
4,5-diisocyanato-1,3-dithiane has a molecular weight of 202.26 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diisocyanato-1,3-dithiane is sourced from PubChem (CID 23113467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).