7,7,8,8-tetrachloro-2-isothiocyanatobicyclo[4.2.0]octa-1(6),2,4-triene

C9H3Cl4NS — CID 90428612

IUPAC7,7,8,8-tetrachloro-2-isothiocyanatobicyclo[4.2.0]octa-1(6),2,4-triene
SMILESS=C=Nc1cccc2c1C(Cl)(Cl)C2(Cl)Cl
InChIInChI=1S/C9H3Cl4NS/c10-8(11)5-2-1-3-6(14-4-15)7(5)9(8,12)13/h1-3H
InChIKeyDFZYBDVLVNHGTI-UHFFFAOYSA-N
MW299.01 g/mol
LogP4.70
Rot. Bonds1

About 7,7,8,8-tetrachloro-2-isothiocyanatobicyclo[4.2.0]octa-1(6),2,4-triene

7,7,8,8-tetrachloro-2-isothiocyanatobicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 90428612) has the molecular formula C9H3Cl4NS and a molecular weight of 299.01 g/mol. Its IUPAC name is 7,7,8,8-tetrachloro-2-isothiocyanatobicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name7,7,8,8-tetrachloro-2-isothiocyanatobicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID90428612
Molecular FormulaC9H3Cl4NS
Molecular Weight299.01 g/mol
Exact Mass296.87
IUPAC Name7,7,8,8-tetrachloro-2-isothiocyanatobicyclo[4.2.0]octa-1(6),2,4-triene
SMILESS=C=Nc1cccc2c1C(Cl)(Cl)C2(Cl)Cl
InChIInChI=1S/C9H3Cl4NS/c10-8(11)5-2-1-3-6(14-4-15)7(5)9(8,12)13/h1-3H
InChIKeyDFZYBDVLVNHGTI-UHFFFAOYSA-N
XLogP4.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.01
LogP ≤ 54.70
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 7,7,8,8-tetrachloro-2-isothiocyanatobicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 7,7,8,8-tetrachloro-2-isothiocyanatobicyclo[4.2.0]octa-1(6),2,4-triene (CID 90428612) is 7,7,8,8-tetrachloro-2-isothiocyanatobicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 7,7,8,8-tetrachloro-2-isothiocyanatobicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 7,7,8,8-tetrachloro-2-isothiocyanatobicyclo[4.2.0]octa-1(6),2,4-triene is S=C=Nc1cccc2c1C(Cl)(Cl)C2(Cl)Cl.
What is the InChIKey of 7,7,8,8-tetrachloro-2-isothiocyanatobicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is DFZYBDVLVNHGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl4NS/c10-8(11)5-2-1-3-6(14-4-15)7(5)9(8,12)13/h1-3H.
What are the key properties of 7,7,8,8-tetrachloro-2-isothiocyanatobicyclo[4.2.0]octa-1(6),2,4-triene?
7,7,8,8-tetrachloro-2-isothiocyanatobicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 299.01 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,8,8-tetrachloro-2-isothiocyanatobicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 90428612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).