2,5-dichlorothiophene-3-carbonyl isothiocyanate

C6HCl2NOS2 — CID 107963455

IUPAC2,5-dichlorothiophene-3-carbonyl isothiocyanate
SMILESO=C(N=C=S)c1cc(Cl)sc1Cl
InChIInChI=1S/C6HCl2NOS2/c7-4-1-3(5(8)12-4)6(10)9-2-11/h1H
InChIKeyZXCQXBAGCUTQQU-UHFFFAOYSA-N
MW238.12 g/mol
LogP3.30
Rot. Bonds1

About 2,5-dichlorothiophene-3-carbonyl isothiocyanate

2,5-dichlorothiophene-3-carbonyl isothiocyanate (PubChem CID 107963455) has the molecular formula C6HCl2NOS2 and a molecular weight of 238.12 g/mol. Its IUPAC name is 2,5-dichlorothiophene-3-carbonyl isothiocyanate.

Molecular Properties

Compound Name2,5-dichlorothiophene-3-carbonyl isothiocyanate
PubChem CID107963455
Molecular FormulaC6HCl2NOS2
Molecular Weight238.12 g/mol
Exact Mass236.89
IUPAC Name2,5-dichlorothiophene-3-carbonyl isothiocyanate
SMILESO=C(N=C=S)c1cc(Cl)sc1Cl
InChIInChI=1S/C6HCl2NOS2/c7-4-1-3(5(8)12-4)6(10)9-2-11/h1H
InChIKeyZXCQXBAGCUTQQU-UHFFFAOYSA-N
XLogP3.30
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 53.30
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichlorothiophene-3-carbonyl isothiocyanate?
The IUPAC name of 2,5-dichlorothiophene-3-carbonyl isothiocyanate (CID 107963455) is 2,5-dichlorothiophene-3-carbonyl isothiocyanate.
What is the SMILES notation for 2,5-dichlorothiophene-3-carbonyl isothiocyanate?
The canonical SMILES for 2,5-dichlorothiophene-3-carbonyl isothiocyanate is O=C(N=C=S)c1cc(Cl)sc1Cl.
What is the InChIKey of 2,5-dichlorothiophene-3-carbonyl isothiocyanate?
The InChIKey is ZXCQXBAGCUTQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl2NOS2/c7-4-1-3(5(8)12-4)6(10)9-2-11/h1H.
What are the key properties of 2,5-dichlorothiophene-3-carbonyl isothiocyanate?
2,5-dichlorothiophene-3-carbonyl isothiocyanate has a molecular weight of 238.12 g/mol, XLogP of 3.30, 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 isothiocyanate is sourced from PubChem (CID 107963455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).