1-isothiocyanato-2-phenoxybenzene

C13H9NOS — CID 22040439

IUPAC1-isothiocyanato-2-phenoxybenzene
SMILESS=C=Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C13H9NOS/c16-10-14-12-8-4-5-9-13(12)15-11-6-2-1-3-7-11/h1-9H
InChIKeyHERQJOQHRKNLIP-UHFFFAOYSA-N
MW227.29 g/mol
LogP4.21
Rot. Bonds3

About 1-isothiocyanato-2-phenoxybenzene

1-isothiocyanato-2-phenoxybenzene (PubChem CID 22040439) has the molecular formula C13H9NOS and a molecular weight of 227.29 g/mol. Its IUPAC name is 1-isothiocyanato-2-phenoxybenzene.

Molecular Properties

Compound Name1-isothiocyanato-2-phenoxybenzene
PubChem CID22040439
Molecular FormulaC13H9NOS
Molecular Weight227.29 g/mol
Exact Mass227.04
IUPAC Name1-isothiocyanato-2-phenoxybenzene
SMILESS=C=Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C13H9NOS/c16-10-14-12-8-4-5-9-13(12)15-11-6-2-1-3-7-11/h1-9H
InChIKeyHERQJOQHRKNLIP-UHFFFAOYSA-N
XLogP4.21
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-phenoxybenzene?
The IUPAC name of 1-isothiocyanato-2-phenoxybenzene (CID 22040439) is 1-isothiocyanato-2-phenoxybenzene.
What is the SMILES notation for 1-isothiocyanato-2-phenoxybenzene?
The canonical SMILES for 1-isothiocyanato-2-phenoxybenzene is S=C=Nc1ccccc1Oc1ccccc1.
What is the InChIKey of 1-isothiocyanato-2-phenoxybenzene?
The InChIKey is HERQJOQHRKNLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NOS/c16-10-14-12-8-4-5-9-13(12)15-11-6-2-1-3-7-11/h1-9H.
What are the key properties of 1-isothiocyanato-2-phenoxybenzene?
1-isothiocyanato-2-phenoxybenzene has a molecular weight of 227.29 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-2-phenoxybenzene is sourced from PubChem (CID 22040439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).