1,8-diisocyanatothioxanthen-9-one

C15H6N2O3S — CID 176894205

IUPAC1,8-diisocyanatothioxanthen-9-one
SMILESO=C=Nc1cccc2sc3cccc(N=C=O)c3c(=O)c12
InChIInChI=1S/C15H6N2O3S/c18-7-16-9-3-1-5-11-13(9)15(20)14-10(17-8-19)4-2-6-12(14)21-11/h1-6H
InChIKeyDCRBCRCZPKSBRO-UHFFFAOYSA-N
MW294.29 g/mol
LogP3.35
Rot. Bonds2

About 1,8-diisocyanatothioxanthen-9-one

1,8-diisocyanatothioxanthen-9-one (PubChem CID 176894205) has the molecular formula C15H6N2O3S and a molecular weight of 294.29 g/mol. Its IUPAC name is 1,8-diisocyanatothioxanthen-9-one.

Molecular Properties

Compound Name1,8-diisocyanatothioxanthen-9-one
PubChem CID176894205
Molecular FormulaC15H6N2O3S
Molecular Weight294.29 g/mol
Exact Mass294.01
IUPAC Name1,8-diisocyanatothioxanthen-9-one
SMILESO=C=Nc1cccc2sc3cccc(N=C=O)c3c(=O)c12
InChIInChI=1S/C15H6N2O3S/c18-7-16-9-3-1-5-11-13(9)15(20)14-10(17-8-19)4-2-6-12(14)21-11/h1-6H
InChIKeyDCRBCRCZPKSBRO-UHFFFAOYSA-N
XLogP3.35
TPSA75.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.35
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-diisocyanatothioxanthen-9-one?
The IUPAC name of 1,8-diisocyanatothioxanthen-9-one (CID 176894205) is 1,8-diisocyanatothioxanthen-9-one.
What is the SMILES notation for 1,8-diisocyanatothioxanthen-9-one?
The canonical SMILES for 1,8-diisocyanatothioxanthen-9-one is O=C=Nc1cccc2sc3cccc(N=C=O)c3c(=O)c12.
What is the InChIKey of 1,8-diisocyanatothioxanthen-9-one?
The InChIKey is DCRBCRCZPKSBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6N2O3S/c18-7-16-9-3-1-5-11-13(9)15(20)14-10(17-8-19)4-2-6-12(14)21-11/h1-6H.
What are the key properties of 1,8-diisocyanatothioxanthen-9-one?
1,8-diisocyanatothioxanthen-9-one has a molecular weight of 294.29 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diisocyanatothioxanthen-9-one is sourced from PubChem (CID 176894205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).