1-(difluoromethoxy)-4-isothiocyanatobenzene

C8H5F2NOS — CID 2063495

IUPAC1-(difluoromethoxy)-4-isothiocyanatobenzene
SMILESFC(F)Oc1ccc(N=C=S)cc1
InChIInChI=1S/C8H5F2NOS/c9-8(10)12-7-3-1-6(2-4-7)11-5-13/h1-4,8H
InChIKeyWSXQLHDOWYXTMQ-UHFFFAOYSA-N
MW201.20 g/mol
LogP3.02
Rot. Bonds3

About 1-(difluoromethoxy)-4-isothiocyanatobenzene

1-(difluoromethoxy)-4-isothiocyanatobenzene (PubChem CID 2063495) has the molecular formula C8H5F2NOS and a molecular weight of 201.20 g/mol. Its IUPAC name is 1-(difluoromethoxy)-4-isothiocyanatobenzene.

Molecular Properties

Compound Name1-(difluoromethoxy)-4-isothiocyanatobenzene
PubChem CID2063495
Molecular FormulaC8H5F2NOS
Molecular Weight201.20 g/mol
Exact Mass201.01
IUPAC Name1-(difluoromethoxy)-4-isothiocyanatobenzene
SMILESFC(F)Oc1ccc(N=C=S)cc1
InChIInChI=1S/C8H5F2NOS/c9-8(10)12-7-3-1-6(2-4-7)11-5-13/h1-4,8H
InChIKeyWSXQLHDOWYXTMQ-UHFFFAOYSA-N
XLogP3.02
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 53.02
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'}

Analyze 1-(difluoromethoxy)-4-isothiocyanatobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-4-isothiocyanatobenzene?
The IUPAC name of 1-(difluoromethoxy)-4-isothiocyanatobenzene (CID 2063495) is 1-(difluoromethoxy)-4-isothiocyanatobenzene.
What is the SMILES notation for 1-(difluoromethoxy)-4-isothiocyanatobenzene?
The canonical SMILES for 1-(difluoromethoxy)-4-isothiocyanatobenzene is FC(F)Oc1ccc(N=C=S)cc1.
What is the InChIKey of 1-(difluoromethoxy)-4-isothiocyanatobenzene?
The InChIKey is WSXQLHDOWYXTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NOS/c9-8(10)12-7-3-1-6(2-4-7)11-5-13/h1-4,8H.
What are the key properties of 1-(difluoromethoxy)-4-isothiocyanatobenzene?
1-(difluoromethoxy)-4-isothiocyanatobenzene has a molecular weight of 201.20 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-4-isothiocyanatobenzene is sourced from PubChem (CID 2063495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).