1,2,3,4-tetrachloro-7λ6-thiabicyclo[2.2.1]hept-2-ene 7,7-dioxide

C6H4Cl4O2S — CID 45128012

IUPAC1,2,3,4-tetrachloro-7λ6-thiabicyclo[2.2.1]hept-2-ene 7,7-dioxide
SMILESO=S1(=O)C2(Cl)CCC1(Cl)C(Cl)=C2Cl
InChIInChI=1S/C6H4Cl4O2S/c7-3-4(8)6(10)2-1-5(3,9)13(6,11)12/h1-2H2
InChIKeyJIDSFMANXGILND-UHFFFAOYSA-N
MW281.98 g/mol
LogP2.77
Rot. Bonds

About 1,2,3,4-tetrachloro-7λ6-thiabicyclo[2.2.1]hept-2-ene 7,7-dioxide

1,2,3,4-tetrachloro-7λ6-thiabicyclo[2.2.1]hept-2-ene 7,7-dioxide (PubChem CID 45128012) has the molecular formula C6H4Cl4O2S and a molecular weight of 281.98 g/mol. Its IUPAC name is 1,2,3,4-tetrachloro-7λ6-thiabicyclo[2.2.1]hept-2-ene 7,7-dioxide.

Molecular Properties

Compound Name1,2,3,4-tetrachloro-7λ6-thiabicyclo[2.2.1]hept-2-ene 7,7-dioxide
PubChem CID45128012
Molecular FormulaC6H4Cl4O2S
Molecular Weight281.98 g/mol
Exact Mass279.87
IUPAC Name1,2,3,4-tetrachloro-7λ6-thiabicyclo[2.2.1]hept-2-ene 7,7-dioxide
SMILESO=S1(=O)C2(Cl)CCC1(Cl)C(Cl)=C2Cl
InChIInChI=1S/C6H4Cl4O2S/c7-3-4(8)6(10)2-1-5(3,9)13(6,11)12/h1-2H2
InChIKeyJIDSFMANXGILND-UHFFFAOYSA-N
XLogP2.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.98
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrachloro-7λ6-thiabicyclo[2.2.1]hept-2-ene 7,7-dioxide?
The IUPAC name of 1,2,3,4-tetrachloro-7λ6-thiabicyclo[2.2.1]hept-2-ene 7,7-dioxide (CID 45128012) is 1,2,3,4-tetrachloro-7λ6-thiabicyclo[2.2.1]hept-2-ene 7,7-dioxide.
What is the SMILES notation for 1,2,3,4-tetrachloro-7λ6-thiabicyclo[2.2.1]hept-2-ene 7,7-dioxide?
The canonical SMILES for 1,2,3,4-tetrachloro-7λ6-thiabicyclo[2.2.1]hept-2-ene 7,7-dioxide is O=S1(=O)C2(Cl)CCC1(Cl)C(Cl)=C2Cl.
What is the InChIKey of 1,2,3,4-tetrachloro-7λ6-thiabicyclo[2.2.1]hept-2-ene 7,7-dioxide?
The InChIKey is JIDSFMANXGILND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl4O2S/c7-3-4(8)6(10)2-1-5(3,9)13(6,11)12/h1-2H2.
What are the key properties of 1,2,3,4-tetrachloro-7λ6-thiabicyclo[2.2.1]hept-2-ene 7,7-dioxide?
1,2,3,4-tetrachloro-7λ6-thiabicyclo[2.2.1]hept-2-ene 7,7-dioxide has a molecular weight of 281.98 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrachloro-7λ6-thiabicyclo[2.2.1]hept-2-ene 7,7-dioxide is sourced from PubChem (CID 45128012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).