1-isocyanato-2-methoxybenzene;sulfuryl diisocyanate

C10H7N3O6S — CID 88517016

IUPAC1-isocyanato-2-methoxybenzene;sulfuryl diisocyanate
SMILESCOc1ccccc1N=C=O.O=C=NS(=O)(=O)N=C=O
InChIInChI=1S/C8H7NO2.C2N2O4S/c1-11-8-5-3-2-4-7(8)9-6-10;5-1-3-9(7,8)4-2-6/h2-5H,1H3;
InChIKeyPDIJXNDOWDLOEP-UHFFFAOYSA-N
MW297.25 g/mol
LogP0.57
Rot. Bonds4

About 1-isocyanato-2-methoxybenzene;sulfuryl diisocyanate

1-isocyanato-2-methoxybenzene;sulfuryl diisocyanate (PubChem CID 88517016) has the molecular formula C10H7N3O6S and a molecular weight of 297.25 g/mol. Its IUPAC name is 1-isocyanato-2-methoxybenzene;sulfuryl diisocyanate.

Molecular Properties

Compound Name1-isocyanato-2-methoxybenzene;sulfuryl diisocyanate
PubChem CID88517016
Molecular FormulaC10H7N3O6S
Molecular Weight297.25 g/mol
Exact Mass297.01
IUPAC Name1-isocyanato-2-methoxybenzene;sulfuryl diisocyanate
SMILESCOc1ccccc1N=C=O.O=C=NS(=O)(=O)N=C=O
InChIInChI=1S/C8H7NO2.C2N2O4S/c1-11-8-5-3-2-4-7(8)9-6-10;5-1-3-9(7,8)4-2-6/h2-5H,1H3;
InChIKeyPDIJXNDOWDLOEP-UHFFFAOYSA-N
XLogP0.57
TPSA131.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxybenzene;sulfuryl diisocyanate?
The IUPAC name of 1-isocyanato-2-methoxybenzene;sulfuryl diisocyanate (CID 88517016) is 1-isocyanato-2-methoxybenzene;sulfuryl diisocyanate.
What is the SMILES notation for 1-isocyanato-2-methoxybenzene;sulfuryl diisocyanate?
The canonical SMILES for 1-isocyanato-2-methoxybenzene;sulfuryl diisocyanate is COc1ccccc1N=C=O.O=C=NS(=O)(=O)N=C=O.
What is the InChIKey of 1-isocyanato-2-methoxybenzene;sulfuryl diisocyanate?
The InChIKey is PDIJXNDOWDLOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2.C2N2O4S/c1-11-8-5-3-2-4-7(8)9-6-10;5-1-3-9(7,8)4-2-6/h2-5H,1H3;.
What are the key properties of 1-isocyanato-2-methoxybenzene;sulfuryl diisocyanate?
1-isocyanato-2-methoxybenzene;sulfuryl diisocyanate has a molecular weight of 297.25 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-methoxybenzene;sulfuryl diisocyanate is sourced from PubChem (CID 88517016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).