diethyl(diisocyanato)-λ4-sulfane

C6H10N2O2S — CID 87239482

IUPACdiethyl(diisocyanato)-λ4-sulfane
SMILESCCS(CC)(N=C=O)N=C=O
InChIInChI=1S/C6H10N2O2S/c1-3-11(4-2,7-5-9)8-6-10/h3-4H2,1-2H3
InChIKeyBNOXUNUNJDEFRT-UHFFFAOYSA-N
MW174.22 g/mol
LogP1.33
Rot. Bonds4

About diethyl(diisocyanato)-λ4-sulfane

diethyl(diisocyanato)-λ4-sulfane (PubChem CID 87239482) has the molecular formula C6H10N2O2S and a molecular weight of 174.22 g/mol. Its IUPAC name is diethyl(diisocyanato)-λ4-sulfane.

Molecular Properties

Compound Namediethyl(diisocyanato)-λ4-sulfane
PubChem CID87239482
Molecular FormulaC6H10N2O2S
Molecular Weight174.22 g/mol
Exact Mass174.05
IUPAC Namediethyl(diisocyanato)-λ4-sulfane
SMILESCCS(CC)(N=C=O)N=C=O
InChIInChI=1S/C6H10N2O2S/c1-3-11(4-2,7-5-9)8-6-10/h3-4H2,1-2H3
InChIKeyBNOXUNUNJDEFRT-UHFFFAOYSA-N
XLogP1.33
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 diethyl(diisocyanato)-λ4-sulfane?
The IUPAC name of diethyl(diisocyanato)-λ4-sulfane (CID 87239482) is diethyl(diisocyanato)-λ4-sulfane.
What is the SMILES notation for diethyl(diisocyanato)-λ4-sulfane?
The canonical SMILES for diethyl(diisocyanato)-λ4-sulfane is CCS(CC)(N=C=O)N=C=O.
What is the InChIKey of diethyl(diisocyanato)-λ4-sulfane?
The InChIKey is BNOXUNUNJDEFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2S/c1-3-11(4-2,7-5-9)8-6-10/h3-4H2,1-2H3.
What are the key properties of diethyl(diisocyanato)-λ4-sulfane?
diethyl(diisocyanato)-λ4-sulfane has a molecular weight of 174.22 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl(diisocyanato)-λ4-sulfane is sourced from PubChem (CID 87239482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).