2,4-dichlorobenzoyl isothiocyanate

C8H3Cl2NOS — CID 2781343

IUPAC2,4-dichlorobenzoyl isothiocyanate
SMILESO=C(N=C=S)c1ccc(Cl)cc1Cl
InChIInChI=1S/C8H3Cl2NOS/c9-5-1-2-6(7(10)3-5)8(12)11-4-13/h1-3H
InChIKeyZJZCYTFTHXQBBS-UHFFFAOYSA-N
MW232.09 g/mol
LogP3.24
Rot. Bonds1

About 2,4-dichlorobenzoyl isothiocyanate

2,4-dichlorobenzoyl isothiocyanate (PubChem CID 2781343) has the molecular formula C8H3Cl2NOS and a molecular weight of 232.09 g/mol. Its IUPAC name is 2,4-dichlorobenzoyl isothiocyanate.

Molecular Properties

Compound Name2,4-dichlorobenzoyl isothiocyanate
PubChem CID2781343
Molecular FormulaC8H3Cl2NOS
Molecular Weight232.09 g/mol
Exact Mass230.93
IUPAC Name2,4-dichlorobenzoyl isothiocyanate
SMILESO=C(N=C=S)c1ccc(Cl)cc1Cl
InChIInChI=1S/C8H3Cl2NOS/c9-5-1-2-6(7(10)3-5)8(12)11-4-13/h1-3H
InChIKeyZJZCYTFTHXQBBS-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'}

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Related Compounds

2,6-Dichlorobenzamide
CID 16183
2-Chlorobenzamide
CID 69111
2,4-Dichlorobenzamide
CID 75556
2,4-Dichloro-N-hydroxybenzamide
CID 222876
4-Chlorobenzoyl isothiocyanate
CID 232162
2-Chlorobenzoyl isothiocyanate
CID 2757398
3-Chlorobenzoyl isothiocyanate
CID 2757399
2,4-Dichloro-N-methylbenzamide
CID 347957
2,4-dichloro-N-(3-thioxo-3H-1,2,4-dithiazol-5-yl)benzamide
CID 763960
3,4-Dichlorobenzoyl isothiocyanate
CID 249438
4-Chlorobenzoyl isocyanate
CID 10921144
2,4-Dichloro-5-fluorobenzamide
CID 2774011

Frequently Asked Questions

What is the IUPAC name of 2,4-dichlorobenzoyl isothiocyanate?
The IUPAC name of 2,4-dichlorobenzoyl isothiocyanate (CID 2781343) is 2,4-dichlorobenzoyl isothiocyanate.
What is the SMILES notation for 2,4-dichlorobenzoyl isothiocyanate?
The canonical SMILES for 2,4-dichlorobenzoyl isothiocyanate is O=C(N=C=S)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichlorobenzoyl isothiocyanate?
The InChIKey is ZJZCYTFTHXQBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2NOS/c9-5-1-2-6(7(10)3-5)8(12)11-4-13/h1-3H.
What are the key properties of 2,4-dichlorobenzoyl isothiocyanate?
2,4-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 2,4-dichlorobenzoyl isothiocyanate is sourced from PubChem (CID 2781343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).