4,5,6,7-tetrahydro-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide

C6H9NO4S2 — CID 153015053

IUPAC4,5,6,7-tetrahydro-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
SMILESO=S1(=O)NS(=O)(=O)C2=C1CCCC2
InChIInChI=1S/C6H9NO4S2/c8-12(9)5-3-1-2-4-6(5)13(10,11)7-12/h7H,1-4H2
InChIKeyVAURXHQTQNWHEK-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.03
Rot. Bonds

About 4,5,6,7-tetrahydro-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide

4,5,6,7-tetrahydro-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide (PubChem CID 153015053) has the molecular formula C6H9NO4S2 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
PubChem CID153015053
Molecular FormulaC6H9NO4S2
Molecular Weight223.27 g/mol
Exact Mass223.00
IUPAC Name4,5,6,7-tetrahydro-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
SMILESO=S1(=O)NS(=O)(=O)C2=C1CCCC2
InChIInChI=1S/C6H9NO4S2/c8-12(9)5-3-1-2-4-6(5)13(10,11)7-12/h7H,1-4H2
InChIKeyVAURXHQTQNWHEK-UHFFFAOYSA-N
XLogP0.03
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide?
The IUPAC name of 4,5,6,7-tetrahydro-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide (CID 153015053) is 4,5,6,7-tetrahydro-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide.
What is the SMILES notation for 4,5,6,7-tetrahydro-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide?
The canonical SMILES for 4,5,6,7-tetrahydro-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide is O=S1(=O)NS(=O)(=O)C2=C1CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide?
The InChIKey is VAURXHQTQNWHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4S2/c8-12(9)5-3-1-2-4-6(5)13(10,11)7-12/h7H,1-4H2.
What are the key properties of 4,5,6,7-tetrahydro-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide?
4,5,6,7-tetrahydro-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide has a molecular weight of 223.27 g/mol, XLogP of 0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide is sourced from PubChem (CID 153015053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).