1-isothiocyanato-2-methoxybenzene;sulfuryl diisocyanate

C10H7N3O5S2 — CID 88517062

IUPAC1-isothiocyanato-2-methoxybenzene;sulfuryl diisocyanate
SMILESCOc1ccccc1N=C=S.O=C=NS(=O)(=O)N=C=O
InChIInChI=1S/C8H7NOS.C2N2O4S/c1-10-8-5-3-2-4-7(8)9-6-11;5-1-3-9(7,8)4-2-6/h2-5H,1H3;
InChIKeyOBBFRONKFUCXJG-UHFFFAOYSA-N
MW313.32 g/mol
LogP1.33
Rot. Bonds4

About 1-isothiocyanato-2-methoxybenzene;sulfuryl diisocyanate

1-isothiocyanato-2-methoxybenzene;sulfuryl diisocyanate (PubChem CID 88517062) has the molecular formula C10H7N3O5S2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 1-isothiocyanato-2-methoxybenzene;sulfuryl diisocyanate.

Molecular Properties

Compound Name1-isothiocyanato-2-methoxybenzene;sulfuryl diisocyanate
PubChem CID88517062
Molecular FormulaC10H7N3O5S2
Molecular Weight313.32 g/mol
Exact Mass312.98
IUPAC Name1-isothiocyanato-2-methoxybenzene;sulfuryl diisocyanate
SMILESCOc1ccccc1N=C=S.O=C=NS(=O)(=O)N=C=O
InChIInChI=1S/C8H7NOS.C2N2O4S/c1-10-8-5-3-2-4-7(8)9-6-11;5-1-3-9(7,8)4-2-6/h2-5H,1H3;
InChIKeyOBBFRONKFUCXJG-UHFFFAOYSA-N
XLogP1.33
TPSA114.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.33
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-2-methoxybenzene;sulfuryl diisocyanate?
The IUPAC name of 1-isothiocyanato-2-methoxybenzene;sulfuryl diisocyanate (CID 88517062) is 1-isothiocyanato-2-methoxybenzene;sulfuryl diisocyanate.
What is the SMILES notation for 1-isothiocyanato-2-methoxybenzene;sulfuryl diisocyanate?
The canonical SMILES for 1-isothiocyanato-2-methoxybenzene;sulfuryl diisocyanate is COc1ccccc1N=C=S.O=C=NS(=O)(=O)N=C=O.
What is the InChIKey of 1-isothiocyanato-2-methoxybenzene;sulfuryl diisocyanate?
The InChIKey is OBBFRONKFUCXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS.C2N2O4S/c1-10-8-5-3-2-4-7(8)9-6-11;5-1-3-9(7,8)4-2-6/h2-5H,1H3;.
What are the key properties of 1-isothiocyanato-2-methoxybenzene;sulfuryl diisocyanate?
1-isothiocyanato-2-methoxybenzene;sulfuryl diisocyanate has a molecular weight of 313.32 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-2-methoxybenzene;sulfuryl diisocyanate is sourced from PubChem (CID 88517062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).