2,2-dichloroacetyl isothiocyanate

C3HCl2NOS — CID 21442091

IUPAC2,2-dichloroacetyl isothiocyanate
SMILESO=C(N=C=S)C(Cl)Cl
InChIInChI=1S/C3HCl2NOS/c4-2(5)3(7)6-1-8/h2H
InChIKeyZXYUORCYZXCYHZ-UHFFFAOYSA-N
MW170.02 g/mol
LogP1.42
Rot. Bonds1

About 2,2-dichloroacetyl isothiocyanate

2,2-dichloroacetyl isothiocyanate (PubChem CID 21442091) has the molecular formula C3HCl2NOS and a molecular weight of 170.02 g/mol. Its IUPAC name is 2,2-dichloroacetyl isothiocyanate.

Molecular Properties

Compound Name2,2-dichloroacetyl isothiocyanate
PubChem CID21442091
Molecular FormulaC3HCl2NOS
Molecular Weight170.02 g/mol
Exact Mass168.92
IUPAC Name2,2-dichloroacetyl isothiocyanate
SMILESO=C(N=C=S)C(Cl)Cl
InChIInChI=1S/C3HCl2NOS/c4-2(5)3(7)6-1-8/h2H
InChIKeyZXYUORCYZXCYHZ-UHFFFAOYSA-N
XLogP1.42
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.02
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 2,2-dichloroacetyl isothiocyanate?
The IUPAC name of 2,2-dichloroacetyl isothiocyanate (CID 21442091) is 2,2-dichloroacetyl isothiocyanate.
What is the SMILES notation for 2,2-dichloroacetyl isothiocyanate?
The canonical SMILES for 2,2-dichloroacetyl isothiocyanate is O=C(N=C=S)C(Cl)Cl.
What is the InChIKey of 2,2-dichloroacetyl isothiocyanate?
The InChIKey is ZXYUORCYZXCYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HCl2NOS/c4-2(5)3(7)6-1-8/h2H.
What are the key properties of 2,2-dichloroacetyl isothiocyanate?
2,2-dichloroacetyl isothiocyanate has a molecular weight of 170.02 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroacetyl isothiocyanate is sourced from PubChem (CID 21442091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).