3,5-bis(isocyanatomethyl)-1,4-thiaselenane

C8H10N2O2SSe — CID 20609248

IUPAC3,5-bis(isocyanatomethyl)-1,4-thiaselenane
SMILESO=C=NCC1CSCC(CN=C=O)[Se]1
InChIInChI=1S/C8H10N2O2SSe/c11-5-9-1-7-3-13-4-8(14-7)2-10-6-12/h7-8H,1-4H2
InChIKeyVWZYRFBLZYGQBC-UHFFFAOYSA-N
MW277.21 g/mol
LogP0.69
Rot. Bonds4

About 3,5-bis(isocyanatomethyl)-1,4-thiaselenane

3,5-bis(isocyanatomethyl)-1,4-thiaselenane (PubChem CID 20609248) has the molecular formula C8H10N2O2SSe and a molecular weight of 277.21 g/mol. Its IUPAC name is 3,5-bis(isocyanatomethyl)-1,4-thiaselenane.

Molecular Properties

Compound Name3,5-bis(isocyanatomethyl)-1,4-thiaselenane
PubChem CID20609248
Molecular FormulaC8H10N2O2SSe
Molecular Weight277.21 g/mol
Exact Mass277.96
IUPAC Name3,5-bis(isocyanatomethyl)-1,4-thiaselenane
SMILESO=C=NCC1CSCC(CN=C=O)[Se]1
InChIInChI=1S/C8H10N2O2SSe/c11-5-9-1-7-3-13-4-8(14-7)2-10-6-12/h7-8H,1-4H2
InChIKeyVWZYRFBLZYGQBC-UHFFFAOYSA-N
XLogP0.69
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,5-bis(isocyanatomethyl)-1,4-thiaselenane 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 3,5-bis(isocyanatomethyl)-1,4-thiaselenane?
The IUPAC name of 3,5-bis(isocyanatomethyl)-1,4-thiaselenane (CID 20609248) is 3,5-bis(isocyanatomethyl)-1,4-thiaselenane.
What is the SMILES notation for 3,5-bis(isocyanatomethyl)-1,4-thiaselenane?
The canonical SMILES for 3,5-bis(isocyanatomethyl)-1,4-thiaselenane is O=C=NCC1CSCC(CN=C=O)[Se]1.
What is the InChIKey of 3,5-bis(isocyanatomethyl)-1,4-thiaselenane?
The InChIKey is VWZYRFBLZYGQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2SSe/c11-5-9-1-7-3-13-4-8(14-7)2-10-6-12/h7-8H,1-4H2.
What are the key properties of 3,5-bis(isocyanatomethyl)-1,4-thiaselenane?
3,5-bis(isocyanatomethyl)-1,4-thiaselenane has a molecular weight of 277.21 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(isocyanatomethyl)-1,4-thiaselenane is sourced from PubChem (CID 20609248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).