3,5-dichlorobenzoyl isothiocyanate

C8H3Cl2NOS — CID 16774862

IUPAC3,5-dichlorobenzoyl isothiocyanate
SMILESO=C(N=C=S)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C8H3Cl2NOS/c9-6-1-5(2-7(10)3-6)8(12)11-4-13/h1-3H
InChIKeyOAWWHPSPJMWXSE-UHFFFAOYSA-N
MW232.09 g/mol
LogP3.24
Rot. Bonds1

About 3,5-dichlorobenzoyl isothiocyanate

3,5-dichlorobenzoyl isothiocyanate (PubChem CID 16774862) has the molecular formula C8H3Cl2NOS and a molecular weight of 232.09 g/mol. Its IUPAC name is 3,5-dichlorobenzoyl isothiocyanate.

Molecular Properties

Compound Name3,5-dichlorobenzoyl isothiocyanate
PubChem CID16774862
Molecular FormulaC8H3Cl2NOS
Molecular Weight232.09 g/mol
Exact Mass230.93
IUPAC Name3,5-dichlorobenzoyl isothiocyanate
SMILESO=C(N=C=S)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C8H3Cl2NOS/c9-6-1-5(2-7(10)3-6)8(12)11-4-13/h1-3H
InChIKeyOAWWHPSPJMWXSE-UHFFFAOYSA-N
XLogP3.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.09
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3,5-dichlorobenzoyl isothiocyanate 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 3,5-dichlorobenzoyl isothiocyanate?
The IUPAC name of 3,5-dichlorobenzoyl isothiocyanate (CID 16774862) is 3,5-dichlorobenzoyl isothiocyanate.
What is the SMILES notation for 3,5-dichlorobenzoyl isothiocyanate?
The canonical SMILES for 3,5-dichlorobenzoyl isothiocyanate is O=C(N=C=S)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichlorobenzoyl isothiocyanate?
The InChIKey is OAWWHPSPJMWXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2NOS/c9-6-1-5(2-7(10)3-6)8(12)11-4-13/h1-3H.
What are the key properties of 3,5-dichlorobenzoyl isothiocyanate?
3,5-dichlorobenzoyl isothiocyanate has a molecular weight of 232.09 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichlorobenzoyl isothiocyanate is sourced from PubChem (CID 16774862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).