1-isocyanato-2-(2-isocyanatophenyl)sulfanylbenzene

C14H8N2O2S — CID 18950043

IUPAC1-isocyanato-2-(2-isocyanatophenyl)sulfanylbenzene
SMILESO=C=Nc1ccccc1Sc1ccccc1N=C=O
InChIInChI=1S/C14H8N2O2S/c17-9-15-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)16-10-18/h1-8H
InChIKeyKYNFOQNFZQELPB-UHFFFAOYSA-N
MW268.30 g/mol
LogP3.77
Rot. Bonds4

About 1-isocyanato-2-(2-isocyanatophenyl)sulfanylbenzene

1-isocyanato-2-(2-isocyanatophenyl)sulfanylbenzene (PubChem CID 18950043) has the molecular formula C14H8N2O2S and a molecular weight of 268.30 g/mol. Its IUPAC name is 1-isocyanato-2-(2-isocyanatophenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-isocyanato-2-(2-isocyanatophenyl)sulfanylbenzene
PubChem CID18950043
Molecular FormulaC14H8N2O2S
Molecular Weight268.30 g/mol
Exact Mass268.03
IUPAC Name1-isocyanato-2-(2-isocyanatophenyl)sulfanylbenzene
SMILESO=C=Nc1ccccc1Sc1ccccc1N=C=O
InChIInChI=1S/C14H8N2O2S/c17-9-15-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)16-10-18/h1-8H
InChIKeyKYNFOQNFZQELPB-UHFFFAOYSA-N
XLogP3.77
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-isocyanato-2-(2-isocyanatophenyl)sulfanylbenzene?
The IUPAC name of 1-isocyanato-2-(2-isocyanatophenyl)sulfanylbenzene (CID 18950043) is 1-isocyanato-2-(2-isocyanatophenyl)sulfanylbenzene.
What is the SMILES notation for 1-isocyanato-2-(2-isocyanatophenyl)sulfanylbenzene?
The canonical SMILES for 1-isocyanato-2-(2-isocyanatophenyl)sulfanylbenzene is O=C=Nc1ccccc1Sc1ccccc1N=C=O.
What is the InChIKey of 1-isocyanato-2-(2-isocyanatophenyl)sulfanylbenzene?
The InChIKey is KYNFOQNFZQELPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O2S/c17-9-15-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)16-10-18/h1-8H.
What are the key properties of 1-isocyanato-2-(2-isocyanatophenyl)sulfanylbenzene?
1-isocyanato-2-(2-isocyanatophenyl)sulfanylbenzene has a molecular weight of 268.30 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-(2-isocyanatophenyl)sulfanylbenzene is sourced from PubChem (CID 18950043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).