2,5-dichlorothiophene-3-carbonyl isocyanate

C6HCl2NO2S — CID 107970766

IUPAC2,5-dichlorothiophene-3-carbonyl isocyanate
SMILESO=C=NC(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C6HCl2NO2S/c7-4-1-3(5(8)12-4)6(11)9-2-10/h1H
InChIKeyHICQPXKSALMVJY-UHFFFAOYSA-N
MW222.05 g/mol
LogP2.53
Rot. Bonds1

About 2,5-dichlorothiophene-3-carbonyl isocyanate

2,5-dichlorothiophene-3-carbonyl isocyanate (PubChem CID 107970766) has the molecular formula C6HCl2NO2S and a molecular weight of 222.05 g/mol. Its IUPAC name is 2,5-dichlorothiophene-3-carbonyl isocyanate.

Molecular Properties

Compound Name2,5-dichlorothiophene-3-carbonyl isocyanate
PubChem CID107970766
Molecular FormulaC6HCl2NO2S
Molecular Weight222.05 g/mol
Exact Mass220.91
IUPAC Name2,5-dichlorothiophene-3-carbonyl isocyanate
SMILESO=C=NC(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C6HCl2NO2S/c7-4-1-3(5(8)12-4)6(11)9-2-10/h1H
InChIKeyHICQPXKSALMVJY-UHFFFAOYSA-N
XLogP2.53
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.05
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichlorothiophene-3-carbonyl isocyanate?
The IUPAC name of 2,5-dichlorothiophene-3-carbonyl isocyanate (CID 107970766) is 2,5-dichlorothiophene-3-carbonyl isocyanate.
What is the SMILES notation for 2,5-dichlorothiophene-3-carbonyl isocyanate?
The canonical SMILES for 2,5-dichlorothiophene-3-carbonyl isocyanate is O=C=NC(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of 2,5-dichlorothiophene-3-carbonyl isocyanate?
The InChIKey is HICQPXKSALMVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl2NO2S/c7-4-1-3(5(8)12-4)6(11)9-2-10/h1H.
What are the key properties of 2,5-dichlorothiophene-3-carbonyl isocyanate?
2,5-dichlorothiophene-3-carbonyl isocyanate has a molecular weight of 222.05 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichlorothiophene-3-carbonyl isocyanate is sourced from PubChem (CID 107970766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).