4-isothiocyanato-1,3-benzodioxole

C8H5NO2S — CID 22014381

IUPAC4-isothiocyanato-1,3-benzodioxole
SMILESS=C=Nc1cccc2c1OCO2
InChIInChI=1S/C8H5NO2S/c12-4-9-6-2-1-3-7-8(6)11-5-10-7/h1-3H,5H2
InChIKeyAEUPVGMPISNXFR-UHFFFAOYSA-N
MW179.20 g/mol
LogP2.15
Rot. Bonds1

About 4-isothiocyanato-1,3-benzodioxole

4-isothiocyanato-1,3-benzodioxole (PubChem CID 22014381) has the molecular formula C8H5NO2S and a molecular weight of 179.20 g/mol. Its IUPAC name is 4-isothiocyanato-1,3-benzodioxole.

Molecular Properties

Compound Name4-isothiocyanato-1,3-benzodioxole
PubChem CID22014381
Molecular FormulaC8H5NO2S
Molecular Weight179.20 g/mol
Exact Mass179.00
IUPAC Name4-isothiocyanato-1,3-benzodioxole
SMILESS=C=Nc1cccc2c1OCO2
InChIInChI=1S/C8H5NO2S/c12-4-9-6-2-1-3-7-8(6)11-5-10-7/h1-3H,5H2
InChIKeyAEUPVGMPISNXFR-UHFFFAOYSA-N
XLogP2.15
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-isothiocyanato-1,3-benzodioxole?
The IUPAC name of 4-isothiocyanato-1,3-benzodioxole (CID 22014381) is 4-isothiocyanato-1,3-benzodioxole.
What is the SMILES notation for 4-isothiocyanato-1,3-benzodioxole?
The canonical SMILES for 4-isothiocyanato-1,3-benzodioxole is S=C=Nc1cccc2c1OCO2.
What is the InChIKey of 4-isothiocyanato-1,3-benzodioxole?
The InChIKey is AEUPVGMPISNXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2S/c12-4-9-6-2-1-3-7-8(6)11-5-10-7/h1-3H,5H2.
What are the key properties of 4-isothiocyanato-1,3-benzodioxole?
4-isothiocyanato-1,3-benzodioxole has a molecular weight of 179.20 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanato-1,3-benzodioxole is sourced from PubChem (CID 22014381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).